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Andrey A. Toropov

Istituto di Ricerche Farmacologiche Mario NegriIN
ORCID0000-0001-6864-6340
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46

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Citations
9,760

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Publications
774

About

Andrey A. Toropov (PhD) has been working in Istituto di Ricerche Farmacologiche Mario Negri Milano, Italy. The optimal (flexible) descriptors are his main scientific interest. He is developer of recent version of the optimal descriptors named as collectors of eclectic data for a QSPR/QSAR predictions. This paradigm is especially appropriate for the cases of complex molecular systems such as nanomaterials and proteins. He had done contribution for the development of the CORAL freeware (http://www.insilico.eu/coral). He had published of about 400 papers in international journals on the QSPR/QSAR analysis: physicochemical properties, toxicity, cancirogenicity, anticancer agents, anti-HIV-1 agents, QSPR/QSAR analysis for nanomaterials. He was participant of the following EC projects: DEMETRA, CHEMPREDICT, PROSIL, ORCHESTRA, ANTARES, OSIRIS, NanoBRIDGES, PreNanoTox, NanoPUZZLES etc. He is participant in work of Editorial Boards of scientific journals (as a reviewer). He has been visiting scientist in Jackson State University (USA, Mississippi), in 2006-2007.

Research areas

  • Quantitative structure–activity relationship
  • Chemistry
  • Computer science
  • Mathematics
  • Biology

Publications (774)

Sorted by most cited.

  1. Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles

    Nature Nanotechnology1970journal article

    View DOI
    769 cites

  2. QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells

    Chemosphere1970journal article

    View DOI
    142 cites

  3. The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models?

    Mutation research2017journal article

    View DOI
    126 cites

  4. The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?

    The Science of the total environment2017journal article

    View DOI
    118 cites

  5. In silico methods to predict drug toxicity

    Current Opinion in Pharmacology1970journal article

    View DOI
    105 cites

  6. Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

    Chemosphere1970journal article

    View DOI
    104 cites

  7. CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats

    Journal of Computational Chemistry1970journal article

    View DOI
    101 cites

  8. Comprehension of drug toxicity: Software and databases

    Computers in Biology and Medicine1970journal article

    View DOI
    94 cites

  9. Prediction of tool-chip contact length using a new slip-line solution for orthogonal cutting

    2003

    View DOI
    93 cites

  10. Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    93 cites

  11. CORAL software: Prediction of carcinogenicity of drugs by means of the Monte Carlo method

    European Journal of Pharmaceutical Sciences1970journal article

    View DOI
    87 cites

  12. Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes

    Chemosphere1970journal article

    View DOI
    80 cites

  13. Index of Ideality of Correlation: new possibilities to validate QSAR: a case study

    Structural chemistry2017journal article

    View DOI
    74 cites

  14. Quasi-SMILES and nano-QFAR: United model for mutagenicity of fullerene and MWCNT under different conditions

    Chemosphere1970journal article

    View DOI
    73 cites

  15. QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    69 cites

  16. QSAR models for predicting acute toxicity of pesticides in rainbow trout using the CORAL software and EFSA's OpenFoodTox database.

    Environmental toxicology and pharmacology2017journal article

    View DOI
    67 cites

  17. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO<inf>2</inf> nanoparticles

    Chemosphere1970journal article

    View DOI
    67 cites

  18. Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models

    Science of The Total Environment2020journal article

    View DOI
    66 cites

  19. CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    66 cites

  20. CORAL: Building up the model for bioconcentration factor and defining it's applicability domain

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    65 cites

  21. EFSA’s OpenFoodTox: An open source toxicological database on chemicals in food and feed and its future developments

    Environment International2021journal article

    View DOI
    64 cites

  22. QSPR studies on refractive indices of structurally heterogeneous polymers

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    64 cites

  23. Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions

    Chemosphere1970journal article

    View DOI
    61 cites

  24. SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL

    European Journal of Pharmaceutical Sciences1970journal article

    View DOI
    61 cites

  25. Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    60 cites

  26. Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    60 cites

  27. Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector

    Computational Biology and Chemistry1970journal article

    View DOI
    60 cites

  28. QSAR modeling of acute toxicity by balance of correlations

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    58 cites

  29. Prediction of heteroaromatic amine mutagenicity by means of correlation weighting of atomic orbital graphs of local invariants

    Journal of Molecular Structure: THEOCHEM2001journal article

    View DOI
    57 cites

  30. SMILES as an alternative to the graph in QSAR modelling of bee toxicity

    Computational Biology and Chemistry1970journal article

    View DOI
    57 cites

  31. QSAR modeling of toxicity on optimization of correlation weights of Morgan extended connectivity

    Journal of Molecular Structure: THEOCHEM2002journal article

    View DOI
    56 cites

  32. Correlation intensity index: Building up models for mutagenicity of silver nanoparticles

    Science of The Total Environment2020journal article

    View DOI
    55 cites

  33. SMILES in QSPR/QSAR modeling: Results and perspectives

    Current Drug Discovery Technologies1970journal article

    View DOI
    55 cites

  34. Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles.

    Toxicology letters2017journal article

    View DOI
    54 cites

  35. QSPR and nano-QSPR: What is the difference?

    Journal of Molecular Structure2019journal article

    View DOI
    53 cites

  36. Improved model for fullerene C<inf>60</inf> solubility in organic solvents based on quantum-chemical and topological descriptors

    Journal of Nanoparticle Research1970journal article

    View DOI
    53 cites

  37. SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations

    Journal of Computational Chemistry1970journal article

    View DOI
    53 cites

  38. The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models

    Science of The Total Environment2019journal article

    View DOI
    51 cites

  39. QSPR modeling of alkanes properties based on graph of atomic orbitals

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    51 cites

  40. Additive SMILES based optimal descriptors: QSPR modeling of fullerene C<inf>60</inf> solubility in organic solvents

    Chemical Physics Letters1970journal article

    View DOI
    48 cites

  41. QSPR study on solubility of fullerene C<inf>60</inf> in organic solvents using optimal descriptors calculated with SMILES

    Chemical Physics Letters1970journal article

    View DOI
    48 cites

  42. QSAR as a random event: a case of NOAEL

    Environmental science and pollution research international1970journal article

    View DOI
    48 cites

  43. A new approach to the characterization of nanomaterials: Predicting Young's modulus by correlation weighting of nanomaterials codes

    Chemical Physics Letters1970journal article

    View DOI
    47 cites

  44. QSAR as a random event: criteria of predictive potential for a chance model

    Structural chemistry2019journal article

    View DOI
    46 cites

  45. Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    46 cites

  46. Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    46 cites

  47. Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    46 cites

  48. QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO<inf>2</inf> nanoparticles

    Chemosphere1970journal article

    View DOI
    46 cites

  49. QSAR modeling of the antimicrobial activity of peptides as a mathematical function of a sequence of amino acids

    Computational Biology and Chemistry1970journal article

    View DOI
    46 cites

  50. Prediction of aquatic toxicity: Use of optimization of correlation weights of local graph invariants

    Journal of Chemical Information and Computer Sciences1970journal article

    View DOI
    46 cites

  51. CORAL: Binary classifications (active/inactive) for drug-induced liver injury.

    Toxicology letters2017journal article

    View DOI
    45 cites

  52. Does the Index of Ideality of Correlation Detect the Better Model Correctly?

    Molecular informatics1970journal article

    View DOI
    45 cites

  53. Towards the Development of Global Nano-Quantitative Structure-Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles.

    Nanomaterials (Basel, Switzerland)1970journal article

    View DOI
    45 cites

  54. Quasi-SMILES and nano-QFPR: The predictive model for zeta potentials of metal oxide nanoparticles

    Chemical Physics Letters1970journal article

    View DOI
    45 cites

  55. QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL

    Journal of Mathematical Chemistry1970journal article

    View DOI
    44 cites

  56. QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    44 cites

  57. Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides

    Environmental Science and Pollution Research1970journal article

    View DOI
    44 cites

  58. QSAR models for soil ecotoxicity: Development and validation of models to predict reproductive toxicity of organic chemicals in the collembola Folsomia candida.

    Journal of hazardous materials2021journal article

    View DOI
    43 cites

  59. QSAR model for blood-brain barrier permeation.

    Journal of pharmacological and toxicological methods2017journal article

    View DOI
    43 cites

  60. QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs

    2000

    View DOI
    43 cites

  61. SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    43 cites

  62. QSAR models for Daphnia toxicity of pesticides based on combinations of topological parameters of molecular structures

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    43 cites

  63. CORAL software: QSAR for anticancer agents

    Chemical Biology and Drug Design1970journal article

    View DOI
    42 cites

  64. Additive SMILES-based carcinogenicity models: Probabilistic principles in the search for robust predictions

    International Journal of Molecular Sciences1970journal article

    View DOI
    42 cites

  65. Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C<inf>60</inf> solubility in organic solvents

    Chemical Physics Letters1970journal article

    View DOI
    42 cites

  66. QSAR model as a random event: A case of rat toxicity.

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    42 cites

  67. The Monte Carlo technique as a tool to predict LOAEL

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    41 cites

  68. The application of new HARD-descriptor available from the CORAL software to building up NOAEL models.

    Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association2017journal article

    View DOI
    40 cites

  69. Nano-QSAR in cell biology: Model of cell viability as a mathematical function of available eclectic data.

    Journal of theoretical biology2017journal article

    View DOI
    40 cites

  70. Nanomaterials: Quasi-SMILES as a flexible basis for regulation and environmental risk assessment.

    The Science of the total environment2022journal article

    View DOI
    39 cites

  71. Modeling of acyclic carbonyl compounds normal boiling points by correlation weighting of nearest neighboring codes

    Journal of Molecular Structure: THEOCHEM2002journal article

    View DOI
    39 cites

  72. Progress in development of MOSART concept with Th support

    2012

    38 cites

  73. CORAL: QSPR model of water solubility based on local and global SMILES attributes

    Chemosphere1970journal article

    View DOI
    38 cites

  74. Combinations of graph invariants and attributes of simplified molecular input-line entry system (SMILES) to build up models for sweetness

    Food Research International2019journal article

    View DOI
    37 cites

  75. Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical

    Journal of Computational Chemistry1970journal article

    View DOI
    37 cites

  76. Additive InChI-based optimal descriptors: QSPR modeling of fullerene C <inf>60</inf> solubility in organic solvents

    Journal of Mathematical Chemistry1970journal article

    View DOI
    36 cites

  77. QSAR modeling of acute toxicity for nitrobenzene derivatives towards rats: Comparative analysis by MLRA and optimal descriptors

    QSAR and Combinatorial Science1970journal article

    View DOI
    35 cites

  78. QSAR models for biocides: The example of the prediction of Daphnia magna acute toxicity

    SAR and QSAR in Environmental Research2020journal article

    View DOI
    34 cites

  79. The Correlation Contradictions Index (CCI): Building up reliable models of mutagenic potential of silver nanoparticles under different conditions using quasi-SMILES

    Science of The Total Environment2019journal article

    View DOI
    34 cites

  80. Simplified molecular input line entry system (SMILES) as an alternative for constructing quantitative structure-property relationships (QSPR)

    2005

    34 cites

  81. Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

    2003

    View DOI
    34 cites

  82. Maximum Topological Distances Based Indices as Molecular Descriptors for QSPR. 4. Modeling the Enthalpy of Formation of Hydrocarbons from Elements

    2001

    View DOI
    34 cites

  83. 3D weighting of molecular descriptors for QSPR/QSAR by the method of ideal symmetry (MIS). 1. Application to boiling points of alkanes

    1998

    View DOI
    34 cites

  84. CORAL: QSPR models for solubility of [C<inf>60</inf>] and [C<inf>70</inf>] fullerene derivatives

    Molecular Diversity1970journal article

    View DOI
    34 cites

  85. SMILES-Based QSAR models for the calcium channel-antagonistic effect of 1,4-dihydropyridines

    Archiv der Pharmazie1970journal article

    View DOI
    33 cites

  86. QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids

    Structural Chemistry1970journal article

    View DOI
    33 cites

  87. Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: An unexpected good prediction based on a model that seems untrustworthy

    Central European Journal of Chemistry1970journal article

    View DOI
    33 cites

  88. CORAL: QSAR models for carcinogenicity of organic compounds for male and female rats.

    Computational biology and chemistry1970journal article

    View DOI
    33 cites

  89. Monte Carlo method for predicting of cardiac toxicity: hERG blocker compounds

    Toxicology Letters1970journal article

    View DOI
    33 cites

  90. Searching therapeutic agents for treatment of Alzheimer disease using the Monte Carlo method

    Computers in Biology and Medicine1970journal article

    View DOI
    33 cites

  91. Mutagenicity: QSAR - quasi-QSAR - nano-QSAR.

    1970journal article

    View DOI
    33 cites

  92. CORAL: Building up QSAR models for the chromosome aberration test

    Saudi Journal of Biological Sciences2018journal article

    View DOI
    32 cites

  93. QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES

    Structural Chemistry1970journal article

    View DOI
    32 cites

  94. Predicting Cytotoxicity of 2-Phenylindole Derivatives Against Breast Cancer Cells Using Index of Ideality of Correlation.

    Anticancer research1970journal article

    View DOI
    32 cites

  95. Use of the index of ideality of correlation to improve predictive potential for biochemical endpoints

    Toxicology Mechanisms and Methods2019journal article

    View DOI
    31 cites

  96. CORAL and Nano-QFAR: Quantitative feature - Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co3O4, and TiO2).

    Ecotoxicology and environmental safety2017journal article

    View DOI
    31 cites

  97. A model of burr formation in the feed direction in turning

    2006

    View DOI
    31 cites

  98. QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES

    Computational Biology and Chemistry1970journal article

    View DOI
    31 cites

  99. Quasi-SMILES as a tool to utilize eclectic data for predicting the behavior of nanomaterials

    NanoImpact1970journal article

    View DOI
    31 cites

  100. Use of the index of ideality of correlation to improve models of eco-toxicity

    Environmental science and pollution research2018journal article

    View DOI
    30 cites

  101. Design and development of novel antibiotics based on FtsZ inhibition – <i>in silico</i> studies

    2018

    View DOI
    30 cites

  102. A New Burr Formation Model for Orthogonal Cutting of Ductile Materials

    2006

    View DOI
    30 cites

  103. CORAL: Monte Carlo method as a tool for the prediction of the bioconcentration factor of industrial pollutants

    Molecular Informatics1970journal article

    View DOI
    30 cites

  104. SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    30 cites

  105. CORAL: QSAR models for acute toxicity in fathead minnow (Pimephales promelas)

    Journal of Computational Chemistry1970journal article

    View DOI
    30 cites

  106. A new bioconcentration factor model based on SMILES and indices of presence of atoms

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    30 cites

  107. QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors

    Chemical Physics Letters1970journal article

    View DOI
    30 cites

  108. Zebrafish AC modelling: (Q)SAR models to predict developmental toxicity in zebrafish embryo

    Ecotoxicology and Environmental Safety2020journal article

    View DOI
    29 cites

  109. Prediction of shear angle for continuous orthogonal cutting using thermo-mechanical constants of work material and cutting conditions

    2006

    View DOI
    29 cites

  110. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: The case of a group of ZnO and TiO<inf>2</inf> nanoparticles

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    29 cites

  111. QSAR models of quail dietary toxicity based on the graph of atomic orbitals

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    29 cites

  112. QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants

    Journal of Chemical Information and Computer Sciences1970journal article

    View DOI
    29 cites

  113. QSAR modelling of aldehyde toxicity by means of optimisation of correlation weights of nearest neighbouring codes

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    29 cites

  114. QSAR model for pesticides toxicity to Rainbow Trout based on “ideal correlations”

    Aquatic Toxicology2020journal article

    View DOI
    28 cites

  115. Correlation Intensity Index (CII) as a criterion of predictive potential: Applying to model thermal conductivity of metal oxide-based ethylene glycol nanofluids

    2020

    View DOI
    28 cites

  116. SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes.

    Anti-cancer agents in medicinal chemistry2011journal article

    View DOI
    28 cites

  117. QSPR modeling bioconcentration factor (BCF) by balance of correlations

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    28 cites

  118. Monte Carlo based QSAR models for toxicity of organic chemicals to Daphnia magna.

    1970journal article

    View DOI
    28 cites

  119. Building up a QSAR model for toxicity toward Tetrahymena pyriformis by the Monte Carlo method: A case of benzene derivatives

    Environmental Toxicology and Pharmacology1970journal article

    View DOI
    28 cites

  120. In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method

    International Journal of Pharmaceutics1970journal article

    View DOI
    28 cites

  121. Experimental study of burrs formed in feed direction when turning aluminum alloy Al6061-T6

    2005

    View DOI
    27 cites

  122. Maximum topological distances based indices as molecular descriptors for QSPR: 2 - application to aromatic hydrocarbons

    Computers and Chemistry1970journal article

    View DOI
    27 cites

  123. InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    27 cites

  124. CORAL: Monte Carlo Method to Predict Endpoints for Medical Chemistry.

    Mini reviews in medicinal chemistry1970journal article

    View DOI
    27 cites

  125. Monte Carlo method-based QSAR modeling of penicillins binding to human serum proteins

    Archiv der Pharmazie1970journal article

    View DOI
    27 cites

  126. CORAL: model for no observed adverse effect level (NOAEL)

    Molecular diversity2015journal article

    View DOI
    26 cites

  127. CORAL: Models of toxicity of binary mixtures

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    26 cites

  128. Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    26 cites

  129. Predicting thermal conductivity of nanomaterials by correlation weighting technological attributes codes

    Materials Letters1970journal article

    View DOI
    26 cites

  130. A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    26 cites

  131. A Nano-QSTR model to predict nano-cytotoxicity: an approach using human lung cells data

    Particle and Fibre Toxicology2023journal article

    View DOI
    25 cites

  132. SARS-CoV M pro inhibitory activity of aromatic disulfide compounds: QSAR model

    Journal of Biomolecular Structure and Dynamics2022journal article

    View DOI
    25 cites

  133. Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions

    Environmental Toxicology and Pharmacology2021journal article

    View DOI
    25 cites

  134. The index of ideality of correlation: improvement of models for toxicity to algae

    Natural Product Research2019journal article

    View DOI
    25 cites

  135. QSAR modelling toxicity toward rats of inorganic substances by means of CORAL

    Central European Journal of Chemistry1970journal article

    View DOI
    25 cites

  136. QSAR Development for Plasma Protein Binding: Influence of the Ionization State.

    Pharmaceutical research1970journal article

    View DOI
    25 cites

  137. Quasi-SMILES as a basis for the development of models for the toxicity of ZnO nanoparticles

    Science of The Total Environment2021journal article

    View DOI
    24 cites

  138. Integrated <i>In Silico</i> Models for the Prediction of No-Observed-(Adverse)-Effect Levels and Lowest-Observed-(Adverse)-Effect Levels in Rats for Sub-chronic Repeated-Dose Toxicity.

    Chemical research in toxicology2020journal article

    View DOI
    24 cites

  139. The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides

    Environmental science and pollution research2020journal article

    View DOI
    24 cites

  140. Estimation of 2D autocorrelation descriptors and 2D Monte Carlo descriptors as a tool to build up predictive models for acetylcholinesterase (AChE) inhibitory activity

    Chemometrics and Intelligent Laboratory Systems2019journal article

    View DOI
    24 cites

  141. Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants

    Computers & Chemistry2002journal article

    View DOI
    24 cites

  142. CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    24 cites

  143. Correlation weighting of valence shells in QSAR analysis of toxicity

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    24 cites

  144. Modeling of lipophilicity by means of correlation weighting of local graph invariants

    Journal of Molecular Structure: THEOCHEM2001journal article

    View DOI
    23 cites

  145. QSAR model for cytotoxicity of SiO<inf>2</inf> nanoparticles on human lung fibroblasts

    Journal of Nanoparticle Research1970journal article

    View DOI
    23 cites

  146. QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors

    Molecular Diversity1970journal article

    View DOI
    23 cites

  147. Simplified molecular input line entry system-based optimal descriptors: Quantitative structure-activity relationship modeling mutagenicity of nitrated polycyclic aromatic hydrocarbons

    Chemical Biology and Drug Design1970journal article

    View DOI
    23 cites

  148. Large-scale classification of P-glycoprotein inhibitors using SMILES-based descriptors.

    SAR and QSAR in environmental research2017journal article

    View DOI
    22 cites

  149. Comparison of QSPR Models Based on Hydrogen-Filled Graphs and on Graphs of Atomic Orbitals

    2005

    22 cites

  150. The index of ideality of correlation improves the predictive potential of models of the antioxidant activity of tripeptides from frog skin (Litoria rubella)

    Computers in Biology and Medicine2021journal article

    View DOI
    21 cites

  151. Advancement of predictive modeling of zeta potentials (ζ) in metal oxide nanoparticles with correlation intensity index (CII)

    Journal of Molecular Liquids2020journal article

    View DOI
    21 cites

  152. Ecosystem ecology: Models for acute toxicity of pesticides towards Daphnia magna

    Environmental Toxicology and Pharmacology2020journal article

    View DOI
    21 cites

  153. QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals.

    Molecules (Basel, Switzerland)2004journal article

    View DOI
    21 cites

  154. Use of Quasi-SMILES and Monte Carlo Optimization to Develop Quantitative Feature Property/Activity Relationships (QFPR/QFAR) for Nanomaterials.

    1970journal article

    View DOI
    21 cites

  155. The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method

    Structural Chemistry1970journal article

    View DOI
    21 cites

  156. QSAR Models for Toxicity of Organic Substances to Daphnia magna Built up by Using the CORAL Freeware

    Chemical Biology and Drug Design1970journal article

    View DOI
    21 cites

  157. Blood Brain Barrier and Alzheimer's Disease: Similarity and Dissimilarity of Molecular Alerts.

    Current neuropharmacology1970journal article

    View DOI
    21 cites

  158. Fullerenes C60 and C70: a model for solubility by applying the correlation intensity index

    Fullerenes, Nanotubes and Carbon Nanostructures2020journal article

    View DOI
    20 cites

  159. Use of the index of ideality of correlation to improve aquatic solubility model.

    Journal of molecular graphics & modelling2019journal article

    View DOI
    20 cites

  160. QSAR models for anti-malarial activity of 4-aminoquinolines

    Current Computer-Aided Drug Design1970journal article

    View DOI
    20 cites

  161. CORAL: Binary classifications (active/inactive) for liver-related adverse effects of drugs

    Current Drug Safety1970journal article

    View DOI
    20 cites

  162. Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES.

    Bio Systems1970journal article

    View DOI
    20 cites

  163. QSAR modelling of carcinogenicity by balance of correlations

    Molecular Diversity1970journal article

    View DOI
    20 cites

  164. Comparison of QSPR models of octanol/water partition coefficient for vitamins and non vitamins

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    20 cites

  165. QSAR modelling of aldehyde toxicity against a protozoan, Tetrahymena pyriformis by optimization of correlation weights of nearest neighboring codes

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    20 cites

  166. CORAL: Model for octanol/water partition coefficient

    Fluid Phase Equilibria1970journal article

    View DOI
    20 cites

  167. Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity

    International Journal of Molecular Sciences2022journal article

    View DOI
    19 cites

  168. A regression-based QSAR-model to predict acute toxicity of aromatic chemicals in tadpoles of the Japanese brown frog (Rana japonica): Calibration, validation, and future developments to support risk assessment of chemicals in amphibians.

    The Science of the total environment2022journal article

    View DOI
    19 cites

  169. CORAL: Prediction of binding affinity and efficacy of thyroid hormone receptor ligands

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    19 cites

  170. Quasi-SMILES for predicting toxicity of Nano-mixtures to Daphnia Magna.

    NanoImpact2022journal article

    View DOI
    18 cites

  171. The System of Self-Consistent of Models: A New Approach to Build Up and Validation of Predictive Models of the Octanol/Water Partition Coefficient for Gold Nanoparticles

    International journal of environmental research2021journal article

    View DOI
    18 cites

  172. QSPR/QSAR: State-of-art, Weirdness, the Future

    Molecules2020other

    View DOI
    18 cites

  173. The index of ideality of correlation: models for flammability of binary liquid mixtures

    Chemical papers2019journal article

    View DOI
    18 cites

  174. CORAL: Predictive models for cytotoxicity of functionalized nanozeolites based on quasi-SMILES

    Chemosphere2018journal article

    View DOI
    18 cites

  175. The graph of atomic orbitals and its basic properties. 2. Zagreb indices

    2005

    18 cites

  176. Aconitum and delphinium diterpenoid alkaloids of local anesthetic activity: Comparative QSAR analysis based on GA-MLRA/PLS and optimal descriptors approach

    Journal of Environmental Science and Health - Part C Environmental Carcinogenesis and Ecotoxicology Reviews1970journal article

    View DOI
    18 cites

  177. Maximum topological distances based indices as molecular descriptors for QSPR. Part 1. Application to alkyl benzenes boiling points

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    18 cites

  178. Monte Carlo based QSGFEAR: prediction of Gibb's free energy of activation at different temperatures using SMILES based descriptors

    New Journal of Chemistry1970journal article

    View DOI
    18 cites

  179. CORAL: The prediction of biodegradation of organic compounds with optimal SMILES-based descriptors

    Central European Journal of Chemistry1970journal article

    View DOI
    18 cites

  180. QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations

    Molecular Diversity1970journal article

    View DOI
    18 cites

  181. Multiple linear regression analysis and optimal descriptors: Predicting the cholesteryl ester transfer protein inhibition activity

    QSAR and Combinatorial Science1970journal article

    View DOI
    18 cites

  182. Large-scale structure-activity relationship study of hepatitis C virus NS5B polymerase inhibition using SMILES-based descriptors

    Molecular Diversity1970journal article

    View DOI
    18 cites

  183. QSPR modeling of the reactivity parameters of monomers in radical copolymerizations

    Journal of Structural Chemistry1970journal article

    View DOI
    18 cites

  184. The development of nano-QSPR models for viscosity of nanofluids using the index of ideality of correlation and the correlation intensity index

    2022

    View DOI
    17 cites

  185. Quasi-SMILES: quantitative structure–activity relationships to predict anticancer activity

    Molecular diversity2018journal article

    View DOI
    17 cites

  186. Application of the Monte Carlo method for building up models for octanol-water partition coefficient of platinum complexes

    Chemical Physics Letters2018journal article

    View DOI
    17 cites

  187. Utilization of the Monte Carlo Method to Build up QSAR Models for Hemolysis and Cytotoxicity of Antimicrobial Peptides.

    Current drug discovery technologies2017journal article

    View DOI
    17 cites

  188. Nano-QSAR: Genotoxicity of Multi-Walled Carbon Nanotubes

    2016

    View DOI
    17 cites

  189. Quantitative structure-property relationships for binary polymer-solvent systems: Correlation weighing of the local invariants of molecular graphs

    1999

    17 cites

  190. The utilization of the Monte Carlo technique for rational drug discovery

    Combinatorial Chemistry and High Throughput Screening1970journal article

    View DOI
    17 cites

  191. Nearest neighboring code and hydrogen bond index in labeled hydrogen-filled graph and graph of atomic orbitals: Application to model of normal boiling points of haloalkanes

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    17 cites

  192. QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants

    Molecular Diversity1970journal article

    View DOI
    17 cites

  193. The unreliability of the reliability criteria in the estimation of QSAR for skin sensitivity: A pun or a reliable law?

    Toxicology Letters2021journal article

    View DOI
    16 cites

  194. The use of the index of ideality of correlation to build up models for bioconcentration factor

    Molecular Informatics2020journal article

    View DOI
    16 cites

  195. Developing innovative in silico models with EFSA's OpenFoodTox database

    EFSA Supporting Publications2017journal article

    View DOI
    16 cites

  196. QSPR modeling of complex stability by optimization of correlation weights of the hydrogen bond index and the local graph invariants

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    View DOI
    16 cites

  197. Monte carlo method based QSAR modeling of coumarin derivates as potent HIV-1 integrase inhibitors and molecular docking studies of selected 4-phenyl hydroxycoumarins

    Acta Facultatis Medicae Naissensis1970journal article

    View DOI
    16 cites

  198. QSAR modelling for mutagenic potency of heteroaromatic amines by optimal SMILES-based descriptors

    Chemical Biology and Drug Design1970journal article

    View DOI
    16 cites

  199. The searching for agents for Alzheimer’s disease treatment via the system of self-consistent models

    Toxicology Mechanisms and Methods2022journal article

    View DOI
    15 cites

  200. ”Ideal correlations” for biological activity of peptides

    Biosystems2019journal article

    View DOI
    15 cites

  201. Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential

    Molecular and cellular biochemistry2018journal article

    View DOI
    15 cites

  202. Prediction of gas chromatographic retention indices based on Monte Carlo method.

    Talanta2017journal article

    View DOI
    15 cites

  203. QSPR Modeling of Stability of Complexes of Adenosine Phosphate Derivatives with Metals Absent from the Complexes of the Teaching Access

    2001

    View DOI
    15 cites

  204. Optimal descriptors as a tool to predict the thermal decomposition of polymers

    Journal of Mathematical Chemistry1970journal article

    View DOI
    15 cites

  205. The coefficient of conformism of a correlative prediction (CCCP): Building up reliable nano-QSPRs/QSARs for endpoints of nanoparticles in different experimental conditions encoded via quasi-SMILES

    2024

    View DOI
    14 cites

  206. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES

    2023

    View DOI
    14 cites

  207. How fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases.

    Computational and structural biotechnology journal2022journal article

    View DOI
    14 cites

  208. A quasi-SMILES based QSPR Approach towards the prediction of adsorption energy of Ziegler − Natta catalysts for propylene polymerization

    2016

    View DOI
    14 cites

  209. Calculation of total molecular electronic energies from Correlation Weighting of Local Graph Invariants

    Journal of molecular modeling1999journal article

    View DOI
    14 cites

  210. The index of ideality of correlation: models of the flash points of ternary mixtures

    New Journal of Chemistry1970journal article

    View DOI
    14 cites

  211. QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    14 cites

  212. QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors

    Journal of Mathematical Chemistry1970journal article

    View DOI
    14 cites

  213. Towards predicting the solubility of CO2 and N2 in different polymers using a quasi-SMILES based QSPR approach.

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    14 cites

  214. 3D and 4D molecular models derived from the ideal symmetry method: Prediction of alkanes normal boiling points

    Chemical Physics Letters1970journal article

    View DOI
    13 cites

  215. SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles

    Structural Chemistry1970journal article

    View DOI
    13 cites

  216. The Monte Carlo Method as a tool to build up predictive QSPR/QSAR.

    Current computer-aided drug design1970journal article

    View DOI
    13 cites

  217. Odor threshold prediction by means of the Monte Carlo method

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    13 cites

  218. The system of self-consistent models based on quasi-SMILES as a tool to predict the potential of nano-inhibitors of human lung carcinoma cell line A549 for different experimental conditions

    Drug and Chemical Toxicology2024journal article

    View DOI
    12 cites

  219. Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach

    SAR and QSAR in Environmental Research2020journal article

    View DOI
    12 cites

  220. The index of ideality of correlation: hierarchy of Monte Carlo models for glass transition temperatures of polymers

    Journal of polymer research2018journal article

    View DOI
    12 cites

  221. Mutagenicity, anticancer activity and blood brain barrier: similarity and dissimilarity of molecular alerts

    Toxicology Mechanisms and Methods2018journal article

    View DOI
    12 cites

  222. QSPR Modeling of Stability Constants of Coordination Compounds by Optimization of Correlation Weights of Local Graph Invariants

    2000

    12 cites

  223. The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application.

    1970journal article

    View DOI
    12 cites

  224. Conformation-independent QSAR on c-Src tyrosine kinase inhibitors

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    12 cites

  225. Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems

    Journal of Mathematical Chemistry1970journal article

    View DOI
    12 cites

  226. SAR for gastro-intestinal absorption and blood-brain barrier permeation of pesticides.

    Chemico-biological interactions1970journal article

    View DOI
    12 cites

  227. Results of DEMETRA models

    Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes1970other

    View DOI
    12 cites

  228. QSPR modeling mineral crystal lattice energy by optimal descriptors of the graph of atomic orbitals

    Chemical Physics Letters1970journal article

    View DOI
    12 cites

  229. Prediction of alkane enthalpies by means of correlation weighting of Morgan extended connectivity in molecular graphs

    Chemical Physics Letters1970journal article

    View DOI
    12 cites

  230. The system of self-consistent models for vapour pressure

    2022

    View DOI
    11 cites

  231. Applying the Monte Carlo technique to build up models of glass transition temperatures of diverse polymers

    Structural chemistry2020journal article

    View DOI
    11 cites

  232. Quasi-SMILES as a tool to predict removal rates of pharmaceuticals and dyes in sewage

    Process Safety and Environmental Protection2018journal article

    View DOI
    11 cites

  233. Use of quasi-SMILES to model biological activity of “micelle–polymer” samples

    Structural chemistry2018journal article

    View DOI
    11 cites

  234. Improved Model for Biodegradability of Organic Compounds: The Correlation Contributions of Rings

    Methods in Pharmacology and Toxicology2017other

    View DOI
    11 cites

  235. QSPR/QSAR Analyses by Means of the CORAL Software

    Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment2015book chapter

    View DOI
    11 cites

  236. Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents.

    Anti-cancer agents in medicinal chemistry2012journal article

    View DOI
    11 cites

  237. The graph of atomic orbitals and its basic properties. 1. Wiener index

    2005

    11 cites

  238. SMILES-based QSPR model for half-wave potentials of 1-phenyl-5-benzyl- sulfanyltetrazoles using CORAL

    Chemical Physics Letters1970journal article

    View DOI
    11 cites

  239. Simplified Molecular Input-Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV-1 Integrase Inhibitors

    Chemical Biology and Drug Design1970journal article

    View DOI
    11 cites

  240. Quasi-SMILES as a Novel Tool for Prediction of Nanomaterials′ Endpoints

    Multi-Scale Approaches in Drug Discovery1970other

    View DOI
    11 cites

  241. Graph of atomic orbitals and the molecular structure-descriptors based on it

    Journal of the Serbian Chemical Society1970journal article

    View DOI
    11 cites

  242. QSAR Model for Cytotoxicity of Silica Nanoparticles on Human Embryonic Kidney Cells

    Materials Today: Proceedings1970conference paper

    View DOI
    11 cites

  243. QSAR modeling of peripheral versus central benzodiazepine receptor binding affinity of 2-phenylimidazo[1,2-a]pyridineacetamides using optimal descriptors calculated with SMILES

    QSAR and Combinatorial Science1970journal article

    View DOI
    11 cites

  244. QSAR modeling ANTI-HIV-1 activities by optimization of correlation weights of local graph invariants

    Molecular Simulation1970journal article

    View DOI
    11 cites

  245. QSPR modeling of complex stability by correlation weighing of the topological and chemical invariants of molecular graphs

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    View DOI
    11 cites

  246. Comparison of QSAR models of anti-HIV-1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    11 cites

  247. In silico prediction of the mutagenicity of nitroaromatic compounds using correlation weights of fragments of local symmetry

    2023

    View DOI
    10 cites

  248. CORAL Models for Drug-Induced Nephrotoxicity

    Toxics2023journal article

    View DOI
    10 cites

  249. Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells.

    Computers in biology and medicine2021journal article

    View DOI
    10 cites

  250. QSAR of antimycobacterial activity of benzoxazoles by optimal SMILES-based descriptors

    Medicinal chemistry research2017journal article

    View DOI
    10 cites

  251. OCWLGI descriptors: Theory and praxis

    Current Computer-Aided Drug Design1970journal article

    View DOI
    10 cites

  252. QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea

    Biochemical and Biophysical Research Communications1970journal article

    View DOI
    10 cites

  253. Rapid communication QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors

    Journal of Computational Chemistry1970journal article

    View DOI
    10 cites

  254. QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants

    Journal of Molecular Modeling1970journal article

    View DOI
    10 cites

  255. QSAR modeling of dihydrofolate reductase inhibitory activity by correlation weighting of nearest neighboring codes

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    10 cites

  256. Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives

    International Journal of Molecular Sciences2023journal article

    View DOI
    9 cites

  257. Prediction of the self‐accelerating decomposition temperature of organic peroxides

    Process Safety Progress2021journal article

    View DOI
    9 cites

  258. The Index of Ideality of Correlation: QSAR Model of Acute Toxicity for Zebrafish (Danio rerio) Embryo

    International Journal of Environmental Research2019journal article

    View DOI
    9 cites

  259. QSPR models for estimating retention in HPLC with the p solute polarity parameter based on the Monte Carlo method

    Structural chemistry2015journal article

    View DOI
    9 cites

  260. CORAL: classification model for predictions of anti-sarcoma activity.

    Current topics in medicinal chemistry2012journal article

    View DOI
    9 cites

  261. SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance

    Structural Chemistry1970journal article

    View DOI
    9 cites

  262. QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors

    Journal of Mathematical Chemistry1970journal article

    View DOI
    9 cites

  263. QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors

    Central European Journal of Chemistry1970journal article

    View DOI
    9 cites

  264. QSAR of the testosterone binding globulin affinity by means of correlation weighting of local invariants of the graph of atomic orbitals

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    9 cites

  265. Maintenance, update and further development of EFSA's Chemical Hazards: OpenFoodTox 2.0

    2022

    View DOI
    8 cites

  266. QSPR as a random event: solubility of fullerenes C[60] and C[70]

    Fullerenes, Nanotubes and Carbon Nanostructures2019journal article

    View DOI
    8 cites

  267. Whether the Validation of the Predictive Potential of Toxicity Models is a Solved Task?

    Current topics in medicinal chemistry2019journal article

    View DOI
    8 cites

  268. Semi-correlations as a tool to build up categorical (active/inactive) model of GABAA receptor modulator activity

    Structural chemistry2018journal article

    View DOI
    8 cites

  269. Development of Monte Carlo Approaches in Support of Environmental Research

    Challenges and Advances in Computational Chemistry and Physics2017other

    View DOI
    8 cites

  270. Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method.

    Environmental toxicology and pharmacology2016journal article

    View DOI
    8 cites

  271. Quasi-SMILES for Nano-QSAR Prediction of Toxic Effect of Al2O3 Nanoparticles

    Journal of Nanotoxicology and Nanomedicine2016journal article

    View DOI
    8 cites

  272. An Effective Visualization and Analysis Method for Edge Measurement

    Computational Science and Its Applications – ICCSA 20072007other

    View DOI
    8 cites

  273. Optimization of correlation weights of the local graph invariants: Use of the enthalpies of formation of complex compounds for the QSPR modeling

    1998

    8 cites

  274. QSPR modeling of cycloalkanes properties by correlation weighting of extended graph valence shells

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    8 cites

  275. CORAL: QSPRs of enthalpies of formation of organometallic compounds

    Journal of Mathematical Chemistry1970journal article

    View DOI
    8 cites

  276. The system of self-consistent semi-correlations as one of the tools of cheminformatics for designing antiviral drugs

    New Journal of Chemistry1970journal article

    View DOI
    8 cites

  277. How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases?

    Toxicology and Applied Pharmacology1970journal article

    View DOI
    8 cites

  278. QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes

    Central European Journal of Chemistry1970journal article

    View DOI
    8 cites

  279. Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure-activity relationship approaches

    Journal of Food and Drug Analysis1970journal article

    View DOI
    8 cites

  280. Las Vegas algorithm in the prediction of intrinsic solubility of drug-like compounds

    2025

    View DOI
    7 cites

  281. Models for the No-Observed-Effect Concentration (NOEC) and Maximal Half-Effective Concentration (EC50)

    Toxics2024journal article

    View DOI
    7 cites

  282. Paradox of ‘ideal correlations’: improved model for air half-life of persistent organic pollutants

    Environmental Technology2022journal article

    View DOI
    7 cites

  283. QSAR based on hybrid optimal descriptors as a tool to predict antibacterial activity against <i>Staphylococcus aureus</i>.

    Frontiers in bioscience (Landmark edition)2022journal article

    View DOI
    7 cites

  284. The system of self-consistent QSPR-models for refractive index of polymers

    Structural Chemistry2022journal article

    View DOI
    7 cites

  285. The sequence of amino acids as the basis for the model of biological activity of peptides

    Theoretical chemistry accounts2021journal article

    View DOI
    7 cites

  286. The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity

    Structural chemistry2020journal article

    View DOI
    7 cites

  287. QSAR as a Random Event: Selecting of the Molecular Structure for Potential Anti-tuberculosis Agents

    2016

    View DOI
    7 cites

  288. QSAR Modeling of Mutagenicity Based on Graphs of Atomic Orbitals

    2002

    7 cites

  289. Extended molecular connectivity: Prediction of boiling points of alkanes

    1997

    View DOI
    7 cites

  290. Method of ideal symmetry in four-dimensional space: Implementation in the QSPR studies on the thermochemistry of complex compounds

    1997

    7 cites

  291. Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method

    Structural Chemistry1970journal article

    View DOI
    7 cites

  292. Discovery of potential, non-toxic influenza virus inhibitor by computational techniques

    Molecular Informatics1970journal article

    View DOI
    7 cites

  293. Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants

    Central European Journal of Chemistry1970journal article

    View DOI
    7 cites

  294. Fragments of local symmetry in a sequence of amino acids: Does one can use for QSPR/QSAR of peptides?

    Journal of Molecular Structure2023journal article

    View DOI
    6 cites

  295. Isoprenylcysteine carboxyl methyltransferase inhibitors: QSAR, docking and molecular dynamics studies

    Journal of Molecular Structure2023journal article

    View DOI
    6 cites

  296. The enhancement scheme for the predictive ability of QSAR: A case of mutagenicity

    Toxicology in Vitro2023journal article

    View DOI
    6 cites

  297. Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies

    Materials Discovery2016journal article

    View DOI
    6 cites

  298. Determination of stress state in chip formation zone by central slip-line field

    2005

    6 cites

  299. Maximum topological distance-based indices as molecular descriptors for QSPR. 3 - Calculation of the hydrophobicity of polyaromatic hydrocarbons

    Journal of Molecular Modeling1970journal article

    View DOI
    6 cites

  300. CORAL: Quantitative models for estimating bioconcentration factor of organic compounds

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    6 cites

  301. Prediction of Biochemical Endpoints by the CORAL Software: Prejudices, Paradoxes, and Results.

    Methods in molecular biology (Clifton, N.J.)1970journal article

    View DOI
    6 cites

  302. Quantitative Structure-activity Relationship Study of Betulinic Acid Derivatives Against HIV using SMILES-based Descriptors.

    Current computer-aided drug design1970journal article

    View DOI
    6 cites

  303. QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

    Central European Journal of Chemistry1970journal article

    View DOI
    6 cites

  304. Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances

    Journal of Mathematical Chemistry1970journal article

    View DOI
    6 cites

  305. The System of Self-Consistent Models: QSAR Analysis of Drug-Induced Liver Toxicity

    Toxics2023journal article

    View DOI
    5 cites

  306. Semi-correlations as a tool to model for skin sensitization.

    Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association2021journal article

    View DOI
    5 cites

  307. Maintenance, update and further development of EFSA's Chemical Hazards: OpenFoodTox 2.0

    2021

    View DOI
    5 cites

  308. QSAR models for the reactivation of sarin inhibited acetylcholinesterase by quaternary pyridinium oximes based on Monte Carlo method.

    Current computer-aided drug design2014journal article

    View DOI
    5 cites

  309. Qspr-modeling of the Flory-Huggins parameter by quadratic correlation weighting of local graph invariants

    2003

    5 cites

  310. Maximum topological distances based indices as molecular descriptors for QSPR

    2001

    5 cites

  311. Using correlation eight optimization of the local invariants of graphs for QSPR simulation of crystal lattice energy

    Journal of Structural Chemistry1970journal article

    View DOI
    5 cites

  312. Applying of the Monte Carlo method for the prediction of behavior of peptides.

    Current protein & peptide science1970journal article

    View DOI
    5 cites

  313. Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique.

    Anti-cancer agents in medicinal chemistry1970journal article

    View DOI
    5 cites

  314. QSPR modeling of Gibbs free energy of organic compounds by weighting of nearest neighboring codes

    Structural Chemistry1970journal article

    View DOI
    5 cites

  315. QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method

    Medicinal Chemistry Research1970journal article

    View DOI
    5 cites

  316. Construction of reliable QSPR models for predicting the impact sensitivity of nitroenergetic compounds using correlation weights of the fragments of molecular structures

    2025

    View DOI
    4 cites

  317. SMILES-based QSAR virtual screening to identify potential therapeutics for COVID-19 by targeting 3CLpro and RdRp viral proteins

    2024

    View DOI
    4 cites

  318. Quantitative Structure–Activity Relationship Models for the Angiotensin-Converting Enzyme Inhibitory Activities of Short-Chain Peptides of Goat Milk Using Quasi-SMILES

    Macromol2024journal article

    View DOI
    4 cites

  319. Maintenance, update and further development of EFSA's Chemical Hazards: OpenFoodTox 2.0

    2024

    View DOI
    4 cites

  320. The System of Self-Consistent Models: The Case of Henry’s Law Constants

    Molecules2023journal article

    View DOI
    4 cites

  321. Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives

    Molecules2023journal article

    View DOI
    4 cites

  322. Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach

    Nanomaterials2023journal article

    View DOI
    4 cites

  323. CORAL: Model of Ecological Impact of Heavy Metals on Soils via the Study of Modification of Concentration of Biomolecules in Earthworms (Eisenia fetida)

    Archives of Environmental Contamination and Toxicology2023journal article

    View DOI
    4 cites

  324. Interpretable SMILES-based QSAR Model of Inhibitory Activity of Sirtuins 1 and 2

    Combinatorial Chemistry & High Throughput Screening2021journal article

    View DOI
    4 cites

  325. Can the Monte Carlo method predict the toxicity of binary mixtures?

    Environmental science and pollution research2021journal article

    View DOI
    4 cites

  326. QSPR analysis of threshold of odor for the large number of heterogenic chemicals

    Molecular diversity2017journal article

    View DOI
    4 cites

  327. Applications of Flexible Molecular Descriptors in the QSPR–QSAR Study of Heterocyclic Drugs

    2006

    View DOI
    4 cites

  328. QSPR modeling of the formation constants for complexes using atomic orbital graphs

    2000

    4 cites

  329. Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method

    Central European Journal of Chemistry1970journal article

    View DOI
    4 cites

  330. The average numbers of outliers over groups of various splits into training and test sets: A criterion of the reliability of a QSPR? A case of water solubility

    Chemical Physics Letters1970journal article

    View DOI
    4 cites

  331. QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants

    Central European Journal of Chemistry1970journal article

    View DOI
    4 cites

  332. In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm

    Macromol2025journal article

    View DOI
    3 cites

  333. Using the Coefficient of Conformism of a Correlative Prediction in Simulation of Cardiotoxicity

    Toxics2025journal article

    View DOI
    3 cites

  334. QSPR and Nano-QSPR: Which One Is Common? The Case of Fullerenes Solubility

    Inorganics2023journal article

    View DOI
    3 cites

  335. In Silico Simulation of Impacts of Metal Nano-Oxides on Cell Viability in THP-1 Cells Based on the Correlation Weights of the Fragments of Molecular Structures and Codes of Experimental Conditions Represented by Means of Quasi-SMILES

    International Journal of Molecular Sciences2023journal article

    View DOI
    3 cites

  336. Pesticides, cosmetics, drugs: identical and opposite influences of various molecular features as measures of endpoints similarity and dissimilarity

    Molecular diversity2020journal article

    View DOI
    3 cites

  337. Corrigendum to “The application of new HARD-descriptor available from the CORAL software to building up NOAEL models” [Food Chem. Toxicol. 112 (2018) 544–550]

    Food and Chemical Toxicology2019journal article

    View DOI
    3 cites

  338. Quantitative structure–activity relationship models for bee toxicity

    Toxicological & Environmental Chemistry2016journal article

    View DOI
    3 cites

  339. QSPR Modeling Of The Octanol/Water Partition Coefficient Of Alcohols By Means Of Optimization Of Correlation Weights Of Local Graph Invariants

    2004

    3 cites

  340. QSPR Modeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting of Local Graph Invariants

    2003

    View DOI
    3 cites

  341. Qspr Modeling of Normal Boiling Point of Aldehydes, Ketones and Esters by Means of Nearest Neighboring Codes Correlation Weighting

    2002

    3 cites

  342. Ideal symmetry method for 4D models: Application for QSPR studies of alkanes and alkylbenzenes

    1999

    View DOI
    3 cites

  343. Using the maximal topological distance matrix for QSPR modeling of the boiling points of cyclic hydrocarbons

    1999

    View DOI
    3 cites

  344. Does the accounting of the local symmetry fragments in SMILES improve the predictive potential of the QSPR-model for Henry's law constants?

    Environmental Science: Advances1970journal article

    View DOI
    3 cites

  345. QSPR-modeling of oligophenylene melting points

    Journal of Structural Chemistry1970journal article

    View DOI
    3 cites

  346. Model for electrochemical parameters for 4-(benzylsulfanyl)pyridines calculated from the molecular structure

    Journal of Electroanalytical Chemistry1970journal article

    View DOI
    3 cites

  347. Editorial: From Chemoinformatics to Nanoinformatics: New Tools for Drug Discovery and Nanoparticles Design in Medicinal Chemistry.

    1970journal article

    View DOI
    3 cites

  348. Prediction of the Q-e parameters from structures of transfer chain agents

    Journal of Polymer Research1970journal article

    View DOI
    3 cites

  349. In silico prediction of pesticide residue retention times in foods and vegetables using the Monte Carlo technique

    2025

    View DOI
    2 cites

  350. New QSPR/QSAR Models for Organic and Inorganic Compounds: Similarity and Dissimilarity

    Inorganics2025journal article

    View DOI
    2 cites

  351. On some strange model for the impact sensitivity of nitro compounds obtained with Monte Carlo method

    2025

    View DOI
    2 cites

  352. Monte Carlo Simulation of Pesticide Toxicity for Rainbow Trout (<i>Oncorhynchus mykiss</i>) Using New Criteria of Predictive Potential

    Journal of Xenobiotics2025journal article

    View DOI
    2 cites

  353. Online OCHEM multi-task model for solubility and lipophilicity prediction of platinum complexes

    2025

    View DOI
    2 cites

  354. Application of monomer structures and fragments of local symmetry for simulation of glass transition temperatures of polymers

    SAR and QSAR in Environmental Research2025journal article

    View DOI
    2 cites

  355. In Silico Simulation of <i>Daphnia magna</i> Immobilization Exposed to Mixtures of TiO<sub>2</sub> Nanoparticles with Inorganic Compounds

    Journal of Composites Science2025journal article

    View DOI
    2 cites

  356. Simulation of the Long-Term Toxicity Towards Bobwhite Quail (<i>Colinus virginianus</i>) by the Monte Carlo Method

    Journal of Xenobiotics2024journal article

    View DOI
    2 cites

  357. Does the accounting of the local symmetry fragments in quasi-SMILES improve the predictive potential of the QSAR models of toxicity toward tadpoles?

    Toxicology Mechanisms and Methods2024journal article

    View DOI
    2 cites

  358. The prediction of the retention time of pesticide based on the Monte Carlo method with the use of the vector of the ideality of correlation and correlation weights of local symmetry fragments

    2023

    View DOI
    2 cites

  359. The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds

    Journal of Molecular Modeling2023journal article

    View DOI
    2 cites

  360. Prediction of n-octanol–water partition coefficient of platinum (IV) complexes using correlation weights of fragments of local symmetry

    Structural Chemistry2023journal article

    View DOI
    2 cites

  361. Application of SMILES to Cheminformatics and Generation of Optimum SMILES Descriptors Using CORAL Software

    2023

    View DOI
    2 cites

  362. Quasi-SMILES for Nano-QSAR Prediction of Toxic Effect of Al2O3 Nanoparticles

    2017

    View DOI
    2 cites

  363. Quasi-QSPR to Predict Proteins Behavior Under Various Concentrations of Drug Using Nanoconductometric Assay

    2016

    View DOI
    2 cites

  364. Application of the Monte Carlo Method to prediction of Dispersibility of Graphene in Various Solvents

    2015

    View DOI
    2 cites

  365. Rapid Communication CORAL: Quantitative Structure-Activity Relationship Models for Estimating Toxicity of Organic Compounds in Rats

    2011

    2 cites

  366. Smiles Based Optimal Descriptors: QSAR Modeling Mutagenicity

    2007

    2 cites

  367. Modeling of activity of monomers in radical copolymerization by optimization of correlation weights of local graph invariants

    2001

    2 cites

  368. QSPR modeling of the stability constants of biometal complexes with phosphate derivatives of adenosine

    2000

    2 cites

  369. Testing the atomic orbital graph as a basis for QSPR modeling of the boiling points of haloalkanes

    1999

    View DOI
    2 cites

  370. Generalized zero-order molecular connectivity index: enthalpies of crystalline aquo and ammino complexes in qspr modeling

    1998

    2 cites

  371. New Approach to QSPR Modeling of Fullerene C60 Solubility in Organic Solvents: An Application of SMILES-Based Optimal Descriptors

    Medicinal Chemistry and Pharmacological Potential of Fullerenes and Carbon Nanotubes1970other

    View DOI
    2 cites

  372. Characterization of chemical structures

    Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes1970other

    View DOI
    2 cites

  373. Prediction of retention characteristics of heterocyclic compounds

    Analytical and Bioanalytical Chemistry1970journal article

    View DOI
    2 cites

  374. QSPR modeling of enthalpies of formation from elements of coordination compounds by correlation weighting of nearest neighboring codes

    Journal of Theoretical and Computational Chemistry1970journal article

    View DOI
    2 cites

  375. Monte Carlo Simulation of Aromatic Molecule Adsorption on Multi-Walled Carbon Nanotube Surfaces Using Coefficient of Conformism of a Correlative Prediction (CCCP)

    C2025journal article

    View DOI
    1 cites

  376. Quasi-SMILES as a Tool for Simulation of Endpoints Related to Nanomaterials

    2025

    View DOI
    1 cites

  377. On-line OCHEM Multi Task Model for Solubility and Lipophilicity Prediction of Platinum Complexes

    2024

    View DOI
    1 cites

  378. Using the vector of the ideality of correlation to simulate the zeta potential of nanoparticles under different experimental conditions, represented by quasi-SMILES

    2024

    View DOI
    1 cites

  379. Semi-Correlations for Building Up a Simulation of Eye Irritation

    Toxics2023journal article

    View DOI
    1 cites

  380. Using the local symmetry in amino acids sequences of polypeptides to improve the predictive potential of models of their inhibitor activity

    2023

    View DOI
    1 cites

  381. The CORAL Software as a Tool to Develop Models for Nanomaterials’ Endpoints

    2023

    View DOI
    1 cites

  382. Computational approach for building QSAR models for inhibition of HIF-1A

    Journal of the Indian Chemical Society2022journal article

    View DOI
    1 cites

  383. Use of quasi-SMILES to build models based on quantitative results from experiments with nanomaterials

    Chemosphere2022journal article

    View DOI
    1 cites

  384. Binding organophosphate pesticides to acetylcholinesterase: Risk assessment using the Monte Carlo method

    2022preprint

    View DOI
    1 cites

  385. QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity

    International Journal of Quantitative Structure-Property Relationships2020journal article

    View DOI
    1 cites

  386. Evolution of Optimal Descriptors

    International Journal of Quantitative Structure-Property Relationships2016journal article

    View DOI
    1 cites

  387. QSPR MODELING OF METAL HALIDES LATTICE ENTHALPIES

    2006

    1 cites

  388. QSPR modeling of the flory-huggins parameter in terms of polymer "nanosegments"

    2005

    1 cites

  389. Maximum Topological Distances Based Indices as Molecular Descriptors for Qspr. V-Modeling the Free Energy of Hydrocarbons

    2002

    1 cites

  390. Modeling of the Flory-Huggins parameter for oxygen-containing polymer-solvent systems

    2001

    1 cites

  391. Calculation of Total Molecular Electronic Energies from Correlation Weighting of Local Graph Invariants

    2001

    1 cites

  392. Two concepts of weighing molecular graph local invariants in QSPR modeling of the enthalpies of complexes: Sampling of increments and optimization of correlation weights

    1999

    1 cites

  393. Approval of the random-mutual-orientation statistics index as a basis for searching for "structure-property" relationships in coordination compounds

    1996

    1 cites

  394. The use of deformation indices of the ideal symmetry model in calculations of the thermodynamic properties of organic compounds

    1996

    1 cites

  395. Erratum: QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES-based Descriptors (Chemical Biology and Drug Design (2009) 73 (301-312))

    Chemical Biology and Drug Design1970journal article

    View DOI
    1 cites

  396. QSPR Model for Dispersibility of Graphene in Various Solvents

    Letters in Drug Design & Discovery1970journal article

    View DOI
    1 cites

  397. QSPR modeling of vitrification temperatures for polyarylene oxides

    Journal of Structural Chemistry1970journal article

    View DOI
    1 cites

  398. Simulation of fish chronic toxicity using the Las Vegas algorithm and the vector of ideality of correlation

    2026

    View DOI
    0 cites

  399. Simulation of toxicity of organic compounds towards rotifers using Monte Carlo method and Las Vegas algorithm

    2026

    View DOI
    0 cites

  400. QSPR models for water solubility of organic compounds using correlation intensity index and Las Vegas algorithm

    SAR and QSAR in Environmental Research2026journal article

    View DOI
    0 cites

  401. QSAR Models for Sweetness: Can They Shape the Future of Nutritional Safety?

    Foods2026journal article

    View DOI
    0 cites

  402. QSAR Models for Repeated Dose Toxicity in Rats Using the CORAL Software

    Toxics2026journal article

    View DOI
    0 cites

  403. Simulation of polydimethylsiloxane-water partition coefficients for organic compounds using the CORAL software

    2026

    View DOI
    0 cites

  404. Simulation of the Impact of Pesticides on Pollinators Under Different Conditions Using Correlation Weighting of Quasi-SMILES Components Together with the Index of Ideality of Correlation (IIC)

    Journal of Xenobiotics2026journal article

    View DOI
    0 cites

  405. Simulation peptide toxicity using the fragments of local symmetry in amino acid sequences

    BioSystems2025journal article

    View DOI
    0 cites

  406. Simulation of Fish Acute Toxicity of Pharmaceuticals Using Simplified Molecular Input Line Entry System (SMILES) Notation as a Representation of Molecular Structure

    International Journal of Molecular Sciences2025journal article

    View DOI
    0 cites

  407. Semi-Correlations for the Simulation of Dermal Toxicity

    Toxics2025journal article

    View DOI
    0 cites

  408. Applications of Predictive Modeling for Fullerenes

    2025

    View DOI
    0 cites

  409. Chaos, gambling, simplicity: simulation of nanoparticle delivery efficiency to organs of mice

    2025

    View DOI
    0 cites

  410. Las Vegas Algorithm in the Prediction of Intrinsic Aqueous Solubility of Drug-Like Compounds

    2024

    View DOI
    0 cites

  411. Machine-learning technique, QSAR and molecular dynamics for hERG–drug interactions

    Journal of Biomolecular Structure and Dynamics2023journal article

    View DOI
    0 cites

  412. Quasi-SMILES as a basis to build up models of endpoints for nanomaterials

    Environmental Technology2023journal article

    View DOI
    0 cites

  413. The system of self-consistent models for pesticide toxicity to Daphnia magna

    Toxicology Mechanisms and Methods2023journal article

    View DOI
    0 cites

  414. Binding organophosphate pesticides to acetylcholinesterase: risk assessment using the Monte Carlo method

    Toxicological & Environmental Chemistry2023journal article

    View DOI
    0 cites

  415. The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds

    2023preprint

    View DOI
    0 cites

  416. On Complementary Approaches of Assessing the Predictive Potential of QSPR/QSAR Models

    2023

    View DOI
    0 cites

  417. Quasi-SMILES-Based Mathematical Model for the Prediction of Percolation Threshold for Conductive Polymer Composites

    2023

    View DOI
    0 cites

  418. Fundamentals of Mathematical Modeling of Chemicals Through QSPR/QSAR

    2023

    View DOI
    0 cites

  419. On the Possibility to Build up the QSAR Model of Different Kinds of Inhibitory Activity for a Large List of Human Intestinal Transporter Using Quasi-SMILES

    2023

    View DOI
    0 cites

  420. Quasi-SMILES: Self-consistent models for toxicity of organic chemicals to tadpoles

    Chemosphere2023journal article

    View DOI
    0 cites

  421. QSPR Models for Prediction of Redox Potentials Using Optimal Descriptors

    2023

    View DOI
    0 cites

  422. Additional file 1 of A Nano-QSTR model to predict nano-cytotoxicity: an approach using human lung cells data

    2023

    View DOI
    0 cites

  423. Computational Approach in Designing and Development of Novel Inhibitors of AKR1C1

    2022

    View DOI
    0 cites

  424. Identifications of good and bad structural fragments of hydrazone/2,5-disubstituted-1,3,4-oxadiazole hybrids with correlation intensity index and consensus modelling using Monte Carlo based QSAR studies, their molecular docking and ADME analysis

    SAR and QSAR in Environmental Research2022journal article

    View DOI
    0 cites

  425. Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential

    SAR and QSAR in Environmental Research2022journal article

    View DOI
    0 cites

  426. Carcinogenicity prediction using the index of ideality of correlation

    SAR and QSAR in Environmental Research2022journal article

    View DOI
    0 cites

  427. Monte Carlo technique to study of the adsorption affinity of azo dyes with applying new statistical criteria of the predictive potential

    2022preprint

    View DOI
    0 cites

  428. How Chemoinformatic Modeling Can Be Used to Explore Aquatic Toxicity of Fullerene Derivatives Using Human Proteins

    2022

    View DOI
    0 cites

  429. The System of Self-Consistent QSPR-Models for Refractive Index of Polymers

    2021preprint

    View DOI
    0 cites

  430. The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method

    SAR and QSAR in Environmental Research2021journal article

    View DOI
    0 cites

  431. The system of self-consistent models for the uptake of nanoparticles in PaCa2 cancer cells.

    Nanotoxicology2021journal article

    View DOI
    0 cites

  432. The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds

    SAR and QSAR in Environmental Research2021journal article

    View DOI
    0 cites

  433. The Self-organizing Vector of Atom-pairs Proportions: Use to Develop Models for Melting Points

    Structural chemistry2021other

    View DOI
    0 cites

  434. ‘Ideal correlations’ for the predictive toxicity to Tetrahymena pyriformis

    Toxicology Mechanisms and Methods2020journal article

    View DOI
    0 cites

  435. Constants of chain transmission in the radical polymerization as a mathematical function of the molecular structure of monomers and regulators, which are presented by SMILES

    2020

    0 cites

  436. Correlation intensity index: mathematical modeling of cytotoxicity of metal oxide nanoparticles

    Nanotoxicology2020journal article

    View DOI
    0 cites

  437. Extending of QSPR/QSAR-algorithms in order to apply to nanomaterials.

    2020

    0 cites

  438. SARS-CoV M<sup>pro</sup> inhibitory activity of aromatic disulfide compounds: QSAR model

    2020

    View DOI
    0 cites

  439. Corrigendum to “CORAL: Binary classifications (active/inactive) for drug-induced liver injury” [Toxicol. Lett. 268 (2017) (February) 51–57]

    Toxicology Letters2019journal article

    View DOI
    0 cites

  440. Corrigendum to “Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles” [Toxicol. Lett. 275 (June) (2017) 57–66]

    Toxicology Letters2019journal article

    View DOI
    0 cites

  441. Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization.

    SAR and QSAR in environmental research2019journal article

    View DOI
    0 cites

  442. Use of the index of ideality of correlation to improve predictive potential for biochemical endpoints

    2019

    View DOI
    0 cites

  443. Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization

    SAR and QSAR in Environmental Research2019journal article

    View DOI
    0 cites

  444. Simplified molecular-input line-entry system based quantitative structure–activity relationship (QSAR) models for serotonin 3 (5-HT 3 ) receptor

    2018

    0 cites

  445. Meet Our Editorial Board Member

    Mini-Reviews in Medicinal Chemistry2017journal article

    View DOI
    0 cites

  446. Kinematics of Invisible Hinge

    2017

    View DOI
    0 cites

  447. Editorial; Impact of Drug Metabolism and its Relevance upon Drug Discovery.

    Current drug metabolism2017journal article

    View DOI
    0 cites

  448. Meet Our Editorial Board Member

    Combinatorial Chemistry & High Throughput Screening2016journal article

    View DOI
    0 cites

  449. The Utilization of the Monte Carlo Technique for Rational Drug Discovery.

    2016journal article

    0 cites

  450. Development of the Latest Tools for Building up “Nano-QSAR”: Quantitative Features—Property/Activity Relationships (QFPRs/QFARs)

    Practical Aspects of Computational Chemistry IV2016other

    View DOI
    0 cites

  451. CORAL: The Dispersion of SWNTs in Different Organic

    2015

    0 cites

  452. QSAR Models for the Reactivation of Sarin Inhibited AChE by Quaternary Pyridinium Oximes Based on Monte Carlo Method.

    2014journal article

    0 cites

  453. Estudio qspr en indices de refraccion de polimeros mediante descriptores flexibles

    2014

    0 cites

  454. ChemInform Abstract: OCWLGI Descriptors: Theory and Praxis

    ChemInform2013journal article

    View DOI
    0 cites

  455. CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs.

    Current drug safety2012journal article

    0 cites

  456. Rigid and flexible topological indices: variety of the representations of the molecular structures.

    2012

    0 cites

  457. Applicability and performance evaluation of QSAR models for bioconcentration in fish

    2011

    0 cites

  458. OPTIMAL DESCRIPTORS BASED ON EXTENDED CONNECTIVITY AND CODES OF CYLES: QSPR OF HYDROCARBON NORMAL BOILING POINTS

    2009

    0 cites

  459. Simulation of Burr Formation in Feed Direction in Turning

    2007

    View DOI
    0 cites

  460. Analysis of Burr Formation Mechanism in Turning Aluminum Alloy Al6061-T6

    2005

    View DOI
    0 cites

  461. QRSP modeling of the Flory-Huggins parameter in terms of polymer "nanosegments"

    2005

    0 cites

  462. QSPR-modelling of octanol/water partition coefficient by means of the nearest neighboring codes correlation weighing

    2005

    0 cites

  463. Special Issue on Flexible Molecular Descriptors.

    Molecules2004journal article

    View DOI
    0 cites

  464. An improved QSPR modeling of hydrocarbon dipole moments.

    TheScientificWorldJournal2004journal article

    View DOI
    0 cites

  465. QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants.

    ChemInform2004journal article

    View DOI
    0 cites

  466. Qsar Modeling Anti-Hiv-1 Acivities by Optimization of Correlation Weights of Local Graph Invariants

    2004

    0 cites

  467. An Improved QSPR Modeling of Hydrocarbon Dipole Moments

    2004

    View DOI
    0 cites

  468. Qspr Modeling of the Octanol/Water Partition Coefficient of Alcohols by Means of Optimization of Correlation Weights of Local Graph Invariants

    2003

    0 cites

  469. Qspr Modeling the Aqueous Solubility of Polychlorinated Biphenyls by Optimization of Correlation Weights of Local and Global Graph Invariants

    2003

    0 cites

  470. Qspr Modeling of Enthalpies of Formation from Elements of Coordination Compounds by Correlation Weighting of Nearest Neighboring Codes

    2003

    0 cites

  471. Qspr Modeling the Aqueous Solubility of Alcohols by Optimization of Correlation Weights of Local Graph Invariants

    2003

    0 cites

  472. Qspr Modeling Organic Compounds Gibb's Free Energy by Weighting of Nearest Neighboring Codes

    2003

    0 cites

  473. QSPR modeling of Gibbs free energy of chemical transformations of oil shale components during thermal treatment

    2003

    0 cites

  474. Structure-Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

    2002

    0 cites

  475. 3d and 4d Molecular Models Derived from the Ideal Symmetry Method. Prediction of Alkanes Normal Boiling Points

    2001

    0 cites

  476. Improved Qspr Analysis of Standard Entropy of Acyclic and Aromatic Compounds Using Optimized Correlation Weights of Linear Graph Invariants

    2001

    0 cites

  477. Maximum Topological Distances Based Indices as Molecular Descriptors for Qspr. 3 - Calculation of Hydrophobicity of Polyaromatic Hydrocarbons

    2001

    0 cites

  478. Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants

    2001

    0 cites

  479. MODELING OF THE RELATIVE ACTIVITY OF MONOMERS IN RADICAL COPOLYMERIZATION BY OPTIMIZATION OF THE CORRELATION WEIGHTS OF LOCAL GRAPH INVARIANTS

    2001

    0 cites

  480. Quantitative structure-property relationships for binary polymer-solvent systems established by correlation weighing of local invariants for molecular graphs

    1999

    0 cites

  481. Fractal dimensionality of molecular models obtained by the ideal symmetry method as a structural descriptor for QSPR investigations

    1999

    View DOI
    0 cites

  482. Correlations of indices calculated from the matrix of maximal topological distances with boiling points of alkylbenzenes

    1997

    View DOI
    0 cites

  483. structural analysis of the copper(II) and nickel(II) complexes with nitromethine ligands by the method of ideal symmetry

    1996

    0 cites

  484. Prediction of the heats of combustion for food-related organic compounds. A quantitative structure–property relationship (QSPR) study

    Journal of Thermal Analysis and Calorimetry1970journal article

    View DOI
    0 cites

  485. QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    0 cites

  486. QSAR study of the toxic action of aliphatic compounds to the bacteria Vibrio fisheri based on correlation weighting of local graph invariants

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    0 cites

  487. QSPR predicting the vapor pressure of pesticides into high/low volatility classes

    Environmental Science and Pollution Research International1970journal article

    View DOI
    0 cites

  488. QSPR modeling of Gibbs free energy of chemical transformations of oil shale components during thermal treatment

    Anales des la Asociacion Quimica Argentina1970journal article

    0 cites

  489. Quantitative structure-insecticidal activity of essential oils on the human head louse (Pediculus humanus capitis)

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    0 cites

  490. Quantitative Structure-Antifungal Activity Relationships for cinnamate derivatives

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    0 cites

  491. QSPR modeling of Gibbs free energy of chemical transformations of oil shale components during thermal treatment

    Anales des la Asociacion Quimica Argentina1970journal article

    0 cites

  492. Quantitative structure-property relationship analysis for the retention index of fragrance-like compounds on a polar stationary phase

    Journal of Chromatography A1970journal article

    View DOI
    0 cites

  493. QSPR-modeling of the flory-huggins parameter by quadratic correlation weighting of local graph invariants

    Revue Roumaine de Chimie1970journal article

    0 cites

  494. QSPR-modeling of the flory-huggins parameter by quadratic correlation weighting of local graph invariants

    Revue Roumaine de Chimie1970journal article

    0 cites

  495. The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials-two examples of application

    Combinatorial Chemistry and High Throughput Screening1970journal article

    0 cites

  496. Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants

    International Journal of Molecular Sciences1970journal article

    0 cites

  497. The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials-two examples of application

    Combinatorial Chemistry and High Throughput Screening1970journal article

    0 cites

  498. Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants

    International Journal of Molecular Sciences1970journal article

    0 cites

  499. The importance of the QSAR-QSPR methodology to the theoretical study of pesticides

    Advances in Chemical Modeling1970book chapter

    0 cites

  500. Use of Quasi-SMILES and monte carlo optimization to develop quantitative feature property/activity relationships (QFPR/QFAR) for nanomaterials

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  501. Use of Quasi-SMILES and monte carlo optimization to develop quantitative feature property/activity relationships (QFPR/QFAR) for nanomaterials

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  502. Prediction of critical temperatures and critical pressures of some industrially relevant organic substances from rather simple topological descriptors

    Russian Journal of General Chemistry1970journal article

    View DOI
    0 cites

  503. QSPR modeling of complex stability by optimization of correlation weights of the hydrogen bond index and the local graph invariants

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  504. QSPR modeling of complex stability by optimization of correlation weights of the hydrogen bond index and the local graph invariants

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  505. QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting

    Anales Des La Asociacion Quimica Argentina1970journal article

    0 cites

  506. QSPR study of the acidity of carbon acids in aqueous solutions

    Mendeleev Communications1970journal article

    View DOI
    0 cites

  507. Calculation of molecular polarizability and water solubility of alkanes and alcohols

    Journal of the Indian Chemical Society1970journal article

    0 cites

  508. Calculation of pK values of flavylium salts from the optimization of correlation weights of local graph invariants

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    0 cites

  509. Estudio qspr en indices de refraccion de polimeros mediante descriptores flexibles

    Journal of the Argentine Chemical Society1970journal article

    0 cites

  510. Estudio qspr en indices de refraccion de polimeros mediante descriptores flexibles

    Journal of the Argentine Chemical Society1970journal article

    0 cites

  511. Improved atom equivalents method for conveting density functional theory energies calculated on molecular mechanics structures to heats of formation

    Arkivoc1970journal article

    0 cites

  512. Lacosamide derivatives with anticonvulsant activity as carbonic anhydrase inhibitors. Molecular modeling, docking and QSAR analysis

    Current Computer Aided Drug Design1970journal article

    View DOI
    0 cites

  513. Improved molecular descriptors based on the optimization of correlation weights of local graph invariants

    International Journal of Molecular Sciences1970journal article

    0 cites

  514. Advances of the QSAR approach as an alternative strategy in the environmental risk assessment

    QSAR in Safety Evaluation and Risk Assessment1970book chapter

    View DOI
    0 cites

  515. Improved molecular descriptors based on the optimization of correlation weights of local graph invariants

    International Journal of Molecular Sciences1970journal article

    0 cites

  516. Computational modeling of drugs for neglected diseases

    Cheminformatics QSAR and Machine Learning Applications for Novel Drug Development1970book chapter

    View DOI
    0 cites

  517. Improved molecular descriptors to calculate boiling points based on the optimization of correlation weights of local graph invariants

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    0 cites

  518. Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities

    Journal of Molecular Modeling1970journal article

    View DOI
    0 cites

  519. Maximum topological distances based indices as molecular descriptors for qspr. 4. modeling the enthalpy of formation of hydrocarbons from elements

    International Journal of Molecular Sciences1970journal article

    0 cites

  520. Some medicinal chemistry applications of the QSAR/QSPR theory

    Advanced Pharmacy1970book chapter

    View DOI
    0 cites

  521. Maximum topological distances based indices as molecular descriptors for qspr. 4. modeling the enthalpy of formation of hydrocarbons from elements

    International Journal of Molecular Sciences1970journal article

    0 cites

  522. Suitable Synthesis and Computational Study of Simple Coumarins as Acaricidal Agents Against Adult Cattle Tick Rhipicephalus (Boophilus) Microplus

    Ssrn1970other

    View DOI
    0 cites

  523. QSAR analysis on tacrine-related acetylcholinesterase inhibitors

    Journal of Biomedical Science1970journal article

    View DOI
    0 cites

  524. Modeling of Activity of Monomers in Radical Copolymerization by Optimization of Correlation Weights of Local Graph Invariants

    Polymer Science - Series B1970journal article

    0 cites

  525. QSAR independent study of the molecular conformation in pregnane X receptor activators,Estudio QSAR independiente de la conformación molecular en activadores del receptor X de pregnano

    Journal of the Argentine Chemical Society1970journal article

    0 cites

  526. Modeling of Activity of Monomers in Radical Copolymerization by Optimization of Correlation Weights of Local Graph Invariants

    Polymer Science - Series B1970journal article

    0 cites

  527. Modeling of the Flory-Huggins parameter for oxygen-containing polymer-solvent systems

    Vysokomolekularnye Soedineniya. Ser.A Ser.B Ser.C - Kratkie Soobshcheniya1970journal article

    0 cites

  528. Modeling of the Flory-Huggins parameter for oxygen-containing polymer-solvent systems

    Vysokomolekularnye Soedineniya. Ser.A Ser.B Ser.C - Kratkie Soobshcheniya1970journal article

    0 cites

  529. QSAR models for thiophene and imidazopyridine derivatives inhibitors of the Polo-Like Kinase 1

    European Journal of Pharmaceutical Sciences1970journal article

    View DOI
    0 cites

  530. Modeling of the Flory-Huggins parameter for oxygen-containing polymer-solvent systems

    Polymer Science - Series A1970journal article

    0 cites

  531. QSAR on antiproliferative naphthoquinones based on a conformation- independent approach

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  532. Modeling of the Flory-Huggins parameter for oxygen-containing polymer-solvent systems

    Polymer Science - Series A1970journal article

    0 cites

  533. QSPR analysis for retention indices measured in the OV-101 column,Análisis QSPR para índices de retención medidos en la columna OV-101

    Journal of the Argentine Chemical Society1970journal article

    0 cites

  534. Modeling of the relative activity of monomers in radical copolymerization by optimization of the correlation weights of local graph invariants

    Vysokomolekularnye Soedineniya. Ser.A Ser.B Ser.C - Kratkie Soobshcheniya1970journal article

    0 cites

  535. QSPR predictions in soil sorption coefficients,Predicciones QSPR en coeficientes de sorcion en suelo

    Journal of the Argentine Chemical Society1970journal article

    0 cites

  536. Modeling of the relative activity of monomers in radical copolymerization by optimization of the correlation weights of local graph invariants

    Vysokomolekularnye Soedineniya. Ser.A Ser.B Ser.C - Kratkie Soobshcheniya1970journal article

    0 cites

  537. Qsar models for the reactivation of sarin inhibited acetylcholinesterase by quaternary pyridinium oximes based on monte carlo method

    Current Computer-Aided Drug Design1970journal article

    0 cites

  538. Qsar models for the reactivation of sarin inhibited acetylcholinesterase by quaternary pyridinium oximes based on monte carlo method

    Current Computer-Aided Drug Design1970journal article

    0 cites

  539. QSPR modeling of stability of complexes of adenosine phosphate derivatives with metals absent from the complexes of the teaching access

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  540. QSPR modeling of stability of complexes of adenosine phosphate derivatives with metals absent from the complexes of the teaching access

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  541. UV-Vis spectroscopic study and DFT calculation on the solvent effect of trimethoprim in neat solvents and aqueous mixtures

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy1970journal article

    View DOI
    0 cites

  542. QSPR modeling of stability of complexes of adenosine phosphate derivatives with metals absent from the complexes of the teaching access

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  543. QSPR modeling of stability of complexes of adenosine phosphate derivatives with metals absent from the complexes of the teaching access

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  544. Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines

    Food Chemistry1970journal article

    View DOI
    0 cites

  545. A rather simple method to calculate log P values in QSAR/QSPR studies

    Acta Chimica Slovenica1970journal article

    0 cites

  546. In Silico Antiprotozoal Evaluation of 1,4-Naphthoquinone Derivatives against Chagas and Leishmaniasis Diseases Using QSAR, Molecular Docking, and ADME Approaches

    Pharmaceuticals1970journal article

    View DOI
    0 cites

  547. QSAR predictions on antichagas fenarimols

    Results in Chemistry1970journal article

    View DOI
    0 cites

  548. QSPR Modeling of Stability Constants of Coordination Compounds by Optimization of Correlation Weights of Local Graph Invariants

    Russian Journal of Inorganic Chemistry1970journal article

    0 cites

  549. QSPR Modeling of Stability Constants of Coordination Compounds by Optimization of Correlation Weights of Local Graph Invariants

    Russian Journal of Inorganic Chemistry1970journal article

    0 cites

  550. QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs

    Chemical Physics Letters1970journal article

    0 cites

  551. QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs

    Chemical Physics Letters1970journal article

    0 cites

  552. QSPR modeling of the formation constants for complexes using atomic orbital graphs

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  553. QSAR applications on polycyclic aromatic hydrocarbons and some derivatives

    Current Organic Chemistry1970journal article

    View DOI
    0 cites

  554. QSPR modeling of the formation constants for complexes using atomic orbital graphs

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  555. QSPR modeling of the formation constants for complexes using atomic orbital graphs

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  556. QSPR modeling of the formation constants for complexes using atomic orbital graphs

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  557. QSPR modeling of the stability constants of biometal complexes with phosphate derivatives of adenosine

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  558. QSPR modeling of the stability constants of biometal complexes with phosphate derivatives of adenosine

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  559. QSPR modeling of the stability constants of biometal complexes with phosphate derivatives of adenosine

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  560. QSPR modeling of the stability constants of biometal complexes with phosphate derivatives of adenosine

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  561. Fractal dimensionality of molecular models obtained by the ideal symmetry method as a structural descriptor for QSPR investigations

    Journal of Structural Chemistry1970journal article

    0 cites

  562. Fractal dimensionality of molecular models obtained by the ideal symmetry method as a structural descriptor for QSPR investigations

    Journal of Structural Chemistry1970journal article

    0 cites

  563. Ideal symmetry method for 4D models: Application for QSPR studies of alkanes and alkylbenzenes

    Journal of Structural Chemistry1970journal article

    0 cites

  564. A multivariate QSAR study on the anticonvulsant activity of acetamido-N-benzylacetamide derivatives. Influence of different molecular descriptors

    Match1970journal article

    0 cites

  565. Ideal symmetry method for 4D models: Application for QSPR studies of alkanes and alkylbenzenes

    Journal of Structural Chemistry1970journal article

    0 cites

  566. An Integrated drug development approach applying topological descriptors

    Current Computer Aided Drug Design1970journal article

    View DOI
    0 cites

  567. Quantitative structure-property relationships for binary polymer-solvent systems established by correlation weighing of local invariants for molecular graphs

    Vysokomolekularnye Soedineniya. Ser.A Ser.B Ser.C - Kratkie Soobshcheniya1970journal article

    0 cites

  568. Quantitative structure-property relationships for binary polymer-solvent systems established by correlation weighing of local invariants for molecular graphs

    Vysokomolekularnye Soedineniya. Ser.A Ser.B Ser.C - Kratkie Soobshcheniya1970journal article

    0 cites

  569. CORAL: Classification model for predictions of anti-sarcoma activity

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  570. Quantitative structure-property relationships for binary polymer-solvent systems: Correlation weighing of the local invariants of molecular graphs

    Polymer Science - Series A1970journal article

    0 cites

  571. Antiprotozoal QSAR modelling for trypanosomiasis (Chagas disease) based on thiosemicarbazone and thiazole derivatives

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

  572. CORAL: Classification model for predictions of anti-sarcoma activity

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  573. Quantitative structure-property relationships for binary polymer-solvent systems: Correlation weighing of the local invariants of molecular graphs

    Polymer Science - Series A1970journal article

    0 cites

  574. Ensemble learning application to discover new trypanothione synthetase inhibitors

    Molecular Diversity1970journal article

    View DOI
    0 cites

  575. Testing the atomic orbital graph as a basis for QSPR modeling of the boiling points of haloalkanes

    Journal of Structural Chemistry1970journal article

    0 cites

  576. Foodinformatic prediction of the retention time of pesticide residues detected in fruits and vegetables using UHPLC/ESI Q-Orbitrap

    Food Chemistry1970journal article

    View DOI
    0 cites

  577. Testing the atomic orbital graph as a basis for QSPR modeling of the boiling points of haloalkanes

    Journal of Structural Chemistry1970journal article

    0 cites

  578. Predicting zebrafish (Danio rerio) embryo developmental toxicity through a non-conformational QSAR approach

    Science of the Total Environment1970journal article

    View DOI
    0 cites

  579. Two concepts of weighing molecular graph local invariants in QSPR modeling of the enthalpies of complexes: Sampling of increments and optimization of correlation weights

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  580. QSAR models for insecticidal properties of plant essential oils on the housefly (Musca domestica L.)

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    0 cites

  581. Two concepts of weighing molecular graph local invariants in QSPR modeling of the enthalpies of complexes: Sampling of increments and optimization of correlation weights

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  582. Two concepts of weighing molecular graph local invariants in qspr modeling of the enthalpies of complexes: sampling of increments and optimization of correlation weights

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  583. Two concepts of weighing molecular graph local invariants in qspr modeling of the enthalpies of complexes: sampling of increments and optimization of correlation weights

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  584. Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents

    Anti-Cancer Agents in Medicinal Chemistry1970journal article

    0 cites

  585. Using the maximal topological distance matrix for QSPR modeling of the boiling points of cyclic hydrocarbons

    Journal of Structural Chemistry1970journal article

    0 cites

  586. Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents

    Anti-Cancer Agents in Medicinal Chemistry1970journal article

    0 cites

  587. Using the maximal topological distance matrix for QSPR modeling of the boiling points of cyclic hydrocarbons

    Journal of Structural Chemistry1970journal article

    0 cites

  588. 3D weighting of molecular descriptors for QSPR/QSAR by the method of ideal symmetry (MIS). 1. Application to boiling points of alkanes

    Journal of Molecular Structure: THEOCHEM1970journal article

    0 cites

  589. 3D weighting of molecular descriptors for QSPR/QSAR by the method of ideal symmetry (MIS). 1. Application to boiling points of alkanes

    Journal of Molecular Structure: THEOCHEM1970journal article

    0 cites

  590. Generalized zero-order molecular connectivity index: Enthalpies of crystalline aquo and ammino complexes in QSPR modeling

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  591. QSAR applications during last decade on inhibitors of acetylcholinesterase in Alzheimer's disease

    Mini Reviews in Medicinal Chemistry1970journal article

    View DOI
    0 cites

  592. Generalized zero-order molecular connectivity index: Enthalpies of crystalline aquo and ammino complexes in QSPR modeling

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  593. Generalized zero-order molecular connectivity index: enthalpies of crystalline aquo and ammino complexes in qspr modeling

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  594. Generalized zero-order molecular connectivity index: enthalpies of crystalline aquo and ammino complexes in qspr modeling

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  595. QSAR on aryl-piperazine derivatives with activity on malaria

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  596. Optimization of correlation weights of the local graph invariants: Use of the enthalpies of formation of complex compounds for the QSPR modeling

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  597. QSAR study for carcinogenicity in a large set of organic compounds

    Current Drug Safety1970journal article

    View DOI
    0 cites

  598. Optimization of correlation weights of the local graph invariants: Use of the enthalpies of formation of complex compounds for the QSPR modeling

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  599. QSAR study of the DPPH radical scavenging activity of di(hetero)arylamines derivatives of benzo[b]thiophenes, halophenols and caffeic acid analogues

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  600. Optimization of correlation weights of the local graph invariants: Use of the enthalpies of formation of complex compounds for the QSPR modeling

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  601. QSPR study of valproic acid and its functionalized derivatives

    Molecular Informatics1970journal article

    View DOI
    0 cites

  602. Optimization of correlation weights of the local graph invariants: Use of the enthalpies of formation of complex compounds for the QSPR modeling

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  603. Quantitative structure-activity relationships of mosquito larvicidal chalcone derivatives

    Journal of Agricultural and Food Chemistry1970journal article

    View DOI
    0 cites

  604. Correlations of indices calculated from the matrix of maximal topological distances with boiling points of alkylbenzenes

    Journal of Structural Chemistry1970journal article

    0 cites

  605. Correlations of indices calculated from the matrix of maximal topological distances with boiling points of alkylbenzenes

    Journal of Structural Chemistry1970journal article

    0 cites

  606. Extended molecular connectivity: Prediction of boiling points of alkanes

    Journal of Structural Chemistry1970journal article

    0 cites

  607. Extended molecular connectivity: Prediction of boiling points of alkanes

    Journal of Structural Chemistry1970journal article

    0 cites

  608. Method of Ideal Symmetry in Four-Dimensional Space: Implementation in the QSPR Studies on the Thermochemistry of Complex Compounds

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  609. A non-conformational QSAR study for plant-derived larvicides against Zika Aedes aegypti L. vector

    Environmental Science and Pollution Research1970journal article

    View DOI
    0 cites

  610. Method of Ideal Symmetry in Four-Dimensional Space: Implementation in the QSPR Studies on the Thermochemistry of Complex Compounds

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  611. A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

  612. Method of ideal symmetry in four-dimensional space: Implementation in the QSPR studies on the thermochemistry of complex compounds

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  613. Prediction of the aqueous solubility of diverse compounds by 2D-QSPR

    Journal of Molecular Liquids1970journal article

    View DOI
    0 cites

  614. Advances in the replacement and enhanced replacement method in QSAR and QSPR theories

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    0 cites

  615. Method of ideal symmetry in four-dimensional space: Implementation in the QSPR studies on the thermochemistry of complex compounds

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  616. QSAR models for the fumigant activity prediction of essential oils

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

  617. Approval of the random mutual orientation statistics index as a basis in search for the structure-property relationship in coordination compounds

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  618. QSPR studies on water solubility, octanol-water partition coefficient and vapour pressure of pesticides

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    0 cites

  619. Application of the fuzzy logic theory to QSPR-QSAR studies

    Quantum Frontiers of Atoms and Molecules1970book chapter

    0 cites

  620. Approval of the random mutual orientation statistics index as a basis in search for the structure-property relationship in coordination compounds

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  621. QSPR study of the Henry's law constant for heterogeneous compounds

    Chemical Engineering Research and Design1970journal article

    View DOI
    0 cites

  622. Approval of the random-mutual-orientation statistics index as a basis for searching for "structure-property" relationships in coordination compounds

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  623. Approval of the random-mutual-orientation statistics index as a basis for searching for "structure-property" relationships in coordination compounds

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  624. Structural analysis of copper(II) and nickel(II) complexes with azomethine ligands by the method of ideal symmetry

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  625. Structural analysis of copper(II) and nickel(II) complexes with azomethine ligands by the method of ideal symmetry

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  626. The use of deformation indices of the ideal symmetry model in calculations of the thermodynamic properties of organic compounds

    Russian Journal of Physical Chemistry A1970journal article

    0 cites

  627. The use of deformation indices of the ideal symmetry model in calculations of the thermodynamic properties of organic compounds

    Russian Journal of Physical Chemistry A1970journal article

    0 cites

  628. The use of deformation indices of the ideal symmetry model in calculations of the thermodynamic properties of organic compounds

    Zhurnal Fizicheskoi Khimii1970journal article

    0 cites

  629. On applications of macromolecular QSAR theory

    Advanced Methods and Applications in Chemoinformatics Research Progress and New Applications1970book chapter

    View DOI
    0 cites

  630. The use of deformation indices of the ideal symmetry model in calculations of the thermodynamic properties of organic compounds

    Zhurnal Fizicheskoi Khimii1970journal article

    0 cites

  631. Prediction of drug intestinal absorption by new linear and non-linear QSPR

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  632. structural analysis of the copper(II) and nickel(II) complexes with nitromethine ligands by the method of ideal symmetry

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  633. structural analysis of the copper(II) and nickel(II) complexes with nitromethine ligands by the method of ideal symmetry

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  634. QSAR study and molecular design of open-chain enaminones as anticonvulsant agents

    International Journal of Molecular Sciences1970journal article

    View DOI
    0 cites

  635. QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  636. Quantitative structure-property relationship analyses of aminograms in food: Hard cheeses

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  637. Quantitative structure-spectral property relationships for functional groups of novel 1,2,5-thiadiazole compounds

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  638. SMILES-based QSAR approaches for carcinogenicity and anticancer activity: Comparison of correlation weights for identical SMILES attributes

    Anti-Cancer Agents in Medicinal Chemistry1970journal article

    0 cites

  639. SMILES-based QSAR approaches for carcinogenicity and anticancer activity: Comparison of correlation weights for identical SMILES attributes

    Anti-Cancer Agents in Medicinal Chemistry1970journal article

    0 cites

  640. Amino acid profiles and quantitative structure-property relationships for malts and beers

    Food Research International1970journal article

    View DOI
    0 cites

  641. Anti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2- carbonitrile di-N-oxides

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  642. Conformation-independent quantitative structure-property relationships study on water solubility of pesticides

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    0 cites

  643. Exploring 3-arylquinoxaline-2-carbonitrile 1,4-di-N-oxides activities against neglected diseases with QSAR

    Chemical Biology and Drug Design1970journal article

    View DOI
    0 cites

  644. Foodinformatics: Quantitative Structure-Property Relationship Modeling of Volatile Organic Compounds in Peppers

    Journal of Food Science1970journal article

    View DOI
    0 cites

  645. QSAR studies of the antioxidant activity of anthocyanins

    Journal of Food Science and Technology1970journal article

    View DOI
    0 cites

  646. Linear and non-linear relationships mapping the Henry's law parameters of organic pesticides

    Atmospheric Environment1970journal article

    View DOI
    0 cites

  647. QSAR study of human epidermal growth factor receptor (EGFR) inhibitors: conformation-independent models

    Medicinal Chemistry Research1970journal article

    View DOI
    0 cites

  648. Prediction of the Hildebrand parameter of various solvents using linear and nonlinear approaches

    Fluid Phase Equilibria1970journal article

    View DOI
    0 cites

  649. Quantitative Structure-Property Relationship (QSPR) Studies of Alcoholic and Nonalcoholic Beverages, Including Wines, Beers, and Citrus Juices

    Engineering Tools in the Beverage Industry Volume 3 the Science of Beverages1970book chapter

    View DOI
    0 cites

  650. Predictive QSPR study of the dissociation constants of diverse pharmaceutical compounds

    Chemical Biology and Drug Design1970journal article

    View DOI
    0 cites

  651. Replacement Orthogonal Wavelengths Selection as a new method for multivariate calibration in spectroscopy

    Microchemical Journal1970journal article

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    0 cites

  652. QSPR analyses for aminograms in food: Citrus juices and concentrates

    Food Chemistry1970journal article

    View DOI
    0 cites

  653. Replacement method and enhanced replacement method versus the genetic algorithm approach for the selection of molecular descriptors in QSPR/QSAR theories

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    0 cites

  654. Sustainable synthesis of flavonoid derivatives, QSAR study and insecticidal activity against the fall armyworm, spodoptera frugiperda (Lep.: Noctuidae)

    Journal of Agricultural and Food Chemistry1970journal article

    View DOI
    0 cites

  655. pKa modeling and prediction of a series of pH indicators through genetic algorithm-least square support vector regression

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  656. Anticonvulsant activity of ringed enaminones: A QSAR study

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  657. Computer-aided linear modeling employing QSAR for drug discovery

    Scientific Research and Essays1970journal article

    0 cites

  658. New hybrid genetic based support vector regression as QSAR approach for analyzing flavonoids-GABA(A) complexes

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    0 cites

  659. Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

  660. QSAR analysis for quinoxaline-2-carboxylate 1,4-di-N-oxides as anti-mycobacterial agents

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

  661. QSAR analysis on Spodoptera litura antifeedant activities for flavone derivatives

    Science of the Total Environment1970journal article

    View DOI
    0 cites

  662. QSAR study for the fish toxicity of benzene derivatives

    Journal of the Argentine Chemical Society1970journal article

    0 cites

  663. A retention index-based QSPR model for the quality control of rice

    Journal of Cereal Science1970journal article

    View DOI
    0 cites

  664. DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.

    Chemistryselect1970journal article

    View DOI
    0 cites

  665. Idealized correlations: prediction of solubility of fullerene in organic solvents

    Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition1970other

    View DOI
    0 cites

  666. QSPR studies on aqueous solubilities of drug-like compounds

    International Journal of Molecular Sciences1970journal article

    View DOI
    0 cites

  667. Linear regression QSAR models for polo-like kinase-1 inhibitors

    Cells1970journal article

    View DOI
    0 cites

  668. Quantitative structure-toxicity models for heterogeneous aliphatic compounds

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  669. QSAR Study of Biologically Active Essential Oils against Beetles Infesting the Walnut in Catamarca, Argentina

    Journal of Agricultural and Food Chemistry1970journal article

    View DOI
    0 cites

  670. QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors

    Medicinal Chemistry Research1970journal article

    View DOI
    0 cites

  671. Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors

    Pest Management Science1970journal article

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    0 cites

  672. The quantitative structure–insecticidal activity relationships from plant derived compounds against chikungunya and zika Aedes aegypti (Diptera:Culicidae) vector

    Science of the Total Environment1970journal article

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    0 cites

  673. Application of a novel ranking approach in QSPR-QSAR

    Journal of Mathematical Chemistry1970journal article

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    0 cites

  674. Gaussian-3 study of the thermochemistry of the germane and its fluoro chloro derivatives

    Journal of Physical Chemistry A1970journal article

    View DOI
    0 cites

  675. Modified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  676. New QSPR study for the prediction of aqueous solubility of drug-like compounds

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  677. Partial Order Ranking for the aqueous toxicity of aromatic mixtures

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

  678. Partial order theory applied to QSPR-QSAR studies

    Combinatorial Chemistry and High Throughput Screening1970journal article

    View DOI
    0 cites

  679. Prediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  680. QSAR modeling of the interaction of flavonoids with GABA(A) receptor

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  681. QSAR prediction of inhibition of aldose reductase for flavonoids

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  682. QSPR study of solvent quenching of the 5D0 → 7F2 emission of Eu(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate)3

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

  683. QSPR study of the Henry's Law constant for hydrocarbons

    Chemometrics and Intelligent Laboratory Systems1970journal article

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    0 cites

  684. Application of descriptors based on Lipinski's rules in the QSPR study of aqueous solubilities

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  685. Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors

    Chemistryselect1970journal article

    View DOI
    0 cites

  686. Application of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  687. Contributors

    Multi-Scale Approaches in Drug Discovery1970other

    View DOI
    0 cites

  688. Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships

    International Journal of Polymer Analysis and Characterization1970journal article

    View DOI
    0 cites

  689. New molecular descriptors based upon the Euler equations for chemical graphs

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

  690. Predicting the bioconcentration factor through a conformation-independent QSPR study

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    0 cites

  691. QSPR/QSAR Analyses by Means of the CORAL Software

    Pharmaceutical Sciences1970book chapter

    View DOI
    0 cites

  692. QSAR analysis for heterocyclic antifungals

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  693. Quasi-SMILES for Nano-QSAR Prediction of Toxic Effect of Al2O3 Nanoparticles

    Pharmaceutical Sciences1970book chapter

    View DOI
    0 cites

  694. The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants

    Environmental Science and Pollution Research1970journal article

    View DOI
    0 cites

  695. QSAR studies for the pharmacological inhibition of glycogen synthase kinase-3

    Medicinal Chemistry1970journal article

    View DOI
    0 cites

  696. QSPR analysis of fluorophilicity for organic compounds

    Journal of Fluorine Chemistry1970journal article

    View DOI
    0 cites

  697. QSPR modeling of heats of combustion for carboxylic acids

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  698. A theoretical study of a family of new quinoxaline derivatives

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

  699. Alternative algorithm for the search of an optimal set of descriptors in QSAR-QSPR studies

    Match1970journal article

    0 cites

  700. Application of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  701. QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  702. QSAR modeling of the inhibition of Glycogen Synthase Kinase-3

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  703. Application of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    0 cites

  704. Applications of quantitative structure-relative sweetness relationships in food chemistry

    Chemometrics Applications and Research QSAR in Medicinal Chemistry1970book chapter

    0 cites

  705. Chemometrics applications and research: QSAR in medicinal chemistry

    Chemometrics Applications and Research QSAR in Medicinal Chemistry1970book

    0 cites

  706. QSPR prediction of the Dubinin-Radushkevich's k parameter for the adsorption of organic vapors on BPL carbon

    Atmospheric Environment1970journal article

    View DOI
    0 cites

  707. Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds

    International Journal of Molecular Sciences1970journal article

    View DOI
    0 cites

  708. Considering the molecular conformational flexibility in QSAR studies

    Chemometrics Applications and Research QSAR in Medicinal Chemistry1970book chapter

    0 cites

  709. A new search algorithm for QSPR/QSAR theories: Normal boiling points of some organic molecules

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

  710. Encoding alternatives for the prediction of polyacrylates glass transition temperature by quantitative structure-property relationships

    Materials Chemistry and Physics1970journal article

    View DOI
    0 cites

  711. Comparison of QSPR models based on hydrogen-filled graphs and on graphs of atomic orbitals

    Croatica Chemica Acta1970journal article

    0 cites

  712. Comparison of QSPR models based on hydrogen-filled graphs and on graphs of atomic orbitals

    Croatica Chemica Acta1970journal article

    0 cites

  713. Nano-QSAR: Genotoxicity of multi-walled carbon nanotubes

    International Journal of Environmental Research1970journal article

    0 cites

  714. Nano-QSAR: Genotoxicity of multi-walled carbon nanotubes

    International Journal of Environmental Research1970journal article

    0 cites

  715. QRSP modeling of the Flory-Huggins parameter in terms of polymer "nanosegments"

    Vysokomolekularnye Soedineniya. Ser.A Ser.B Ser.C - Kratkie Soobshcheniya1970journal article

    0 cites

  716. Nano-QSAR: Genotoxicity of multi-walled carbon nanotubes

    International Journal of Environmental Research1970journal article

    0 cites

  717. QRSP modeling of the Flory-Huggins parameter in terms of polymer "nanosegments"

    Vysokomolekularnye Soedineniya. Ser.A Ser.B Ser.C - Kratkie Soobshcheniya1970journal article

    0 cites

  718. Preface

    Chemometrics Applications and Research QSAR in Medicinal Chemistry1970book

    0 cites

  719. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  720. QSPR modeling of the enthalpy of formation based on Partial Order Ranking

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

  721. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  722. QSPR modeling of the flory-huggins parameter in terms of polymer "nanosegments"

    Polymer Science - Series B1970journal article

    0 cites

  723. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  724. QSPR modeling of the flory-huggins parameter in terms of polymer "nanosegments"

    Polymer Science - Series B1970journal article

    0 cites

  725. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  726. QSPR-modelling of octanol/water partition coefficient by means of the nearest neighboring codes correlation weighing

    Cellulose Chemistry and Technology1970journal article

    0 cites

  727. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  728. QSPR-modelling of octanol/water partition coefficient by means of the nearest neighboring codes correlation weighing

    Cellulose Chemistry and Technology1970journal article

    0 cites

  729. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  730. Simplified molecular input line entry system (SMILES) as an alternative for constructing quantitative structure-property relationships (QSPR)

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  731. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  732. Simplified molecular input line entry system (SMILES) as an alternative for constructing quantitative structure-property relationships (QSPR)

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  733. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  734. The graph of atomic orbitals and its basic properties. 1. Wiener index

    Match1970journal article

    0 cites

  735. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  736. The graph of atomic orbitals and its basic properties. 1. Wiener index

    Match1970journal article

    0 cites

  737. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  738. The graph of atomic orbitals and its basic properties. 2. Zagreb indices

    Match1970journal article

    0 cites

  739. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

    0 cites

  740. The graph of atomic orbitals and its basic properties. 2. Zagreb indices

    Match1970journal article

    0 cites

  741. QSPR model for dispersibility of graphene in various solvents

    Letters in Drug Design and Discovery1970journal article

    0 cites

  742. QSPR model for dispersibility of graphene in various solvents

    Letters in Drug Design and Discovery1970journal article

    0 cites

  743. An improved QSPR modeling of hydrocarbon dipole moments.

    TheScientificWorldJournal [electronic resource].1970journal article

    0 cites

  744. About orthogonal descriptors in QSPR/QSAR theories

    Match1970journal article

    0 cites

  745. Alternative statistical and theoretical analysis of fluorophilicity

    Journal of Fluorine Chemistry1970journal article

    View DOI
    0 cites

  746. An improved QSPR modeling of hydrocarbon dipole moments.

    TheScientificWorldJournal [electronic resource].1970journal article

    0 cites

  747. QSPR calculation of aromaticity in some five-membered heteroaromatic compounds

    Journal of Theoretical and Computational Chemistry1970journal article

    View DOI
    0 cites

  748. QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals

    Molecules1970journal article

    0 cites

  749. QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals

    Molecules1970journal article

    0 cites

  750. Application of the monte carlo method to prediction of dispersibility of graphene invarious solvents

    International Journal of Environmental Research1970journal article

    0 cites

  751. Application of the monte carlo method to prediction of dispersibility of graphene invarious solvents

    International Journal of Environmental Research1970journal article

    0 cites

  752. QSPR modeling of complex stability by correlation weighing of the topological and chemical invariants of molecular graphs

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  753. QSPR modeling of complex stability by correlation weighing of the topological and chemical invariants of molecular graphs

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  754. Enhanced replacement method integration with genetic algorithms populations in QSAR and QSPR theories

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  755. From chemoinformatics to nanoinformatics: New tools for drug discovery and nanoparticles design in medicinal chemistry

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  756. QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants

    Anales des la Asociacion Quimica Argentina1970journal article

    0 cites

  757. From chemoinformatics to nanoinformatics: New tools for drug discovery and nanoparticles design in medicinal chemistry

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  758. QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants

    Anales des la Asociacion Quimica Argentina1970journal article

    0 cites

  759. Novel two variable-QSPR analysis for authentication and typification of vegetable oils

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

  760. Quantitative Structure–Property Relationships (QSPR) for Materials Science

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

    View DOI
    0 cites

  761. Quantitative structure-property relationship for gas-chromatographic retention indices of volatile organic compounds in colored-quinoa seeds

    Journal of Food Composition and Analysis1970journal article

    View DOI
    0 cites

  762. Mutagenicity: QSAR -quasi-QSAR -nano-QSAR

    Mini-Reviews in Medicinal Chemistry1970journal article

    0 cites

  763. Special issue on flexible molecular descriptors

    Molecules1970journal article

    0 cites

  764. Mutagenicity: QSAR -quasi-QSAR -nano-QSAR

    Mini-Reviews in Medicinal Chemistry1970journal article

    0 cites

  765. Special issue on flexible molecular descriptors

    Molecules1970journal article

    0 cites

  766. The orthogonal descriptors in the QSAR-QSPR theory,Los descriptores ortogonales en la teoría QSAR-QSPR

    Afinidad1970journal article

    0 cites

  767. A rather simple theoretical calculation of heat of formation of some aromatic nitro compounds

    Anales Des La Asociacion Quimica Argentina1970journal article

    0 cites

  768. Dietary anthocyanins balance immune signs in osteoarthritis and obesity–update of human in vitro studies and clinical trials

    Critical Reviews in Food Science and Nutrition1970journal article

    View DOI
    0 cites

  769. Maximum topological distances based indices as molecular descriptors for QSPR. V-modeling the free energy of hydrocarbons

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  770. Excito-repellent and Pesticide-Likeness Properties of Essential Oils on Carpophilus dimidiatus (Fabricius) (Nitidulidae) and Oryzaephilus mercator (L.) (Silvanidae)

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    0 cites

  771. Maximum topological distances based indices as molecular descriptors for QSPR. V-modeling the free energy of hydrocarbons

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  772. Exploring Blood-Brain Barrier Passage Using Atomic Weighted Vector and Machine Learning

    Ssrn1970other

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    0 cites

  773. QSPR analysis for the retention index of flavors and fragrances on a OV-101 column

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  774. Exploring blood–brain barrier passage using atomic weighted vector and machine learning

    Journal of Molecular Modeling1970journal article

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    0 cites