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Alla P. Toropova

Istituto di Ricerche Farmacologiche Mario NegriIN
ORCID0000-0002-4194-9963
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44

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Citations
7,096

via OpenAlex

Publications
427

About

Dr. Alla P. Toropova, PhD She has published about 300 papers in international journals on QSPR/QSAR analysis for inorganic and organometallic compounds, in particular, thermodynamical properties of coordination compounds of bioactive metals (Cu, Ni, Co, etc.) and thermodynamic properties (e.g. solubility) of nano substances. She's been involved in EC-funded projects: ORCHESTRA, ANTARES, OSIRIS, NanoBRIDGES, PreNanoTox, NanoPUZZLES etc. She is a participant in the work of Editorial Boards of scientific journals (as a reviewer).

Research areas

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

Publications (427)

Sorted by most cited.

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

    Chemosphere1970journal article

    View DOI
    142 cites

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

    Mutation Research - Genetic Toxicology and Environmental Mutagenesis1970journal article

    View DOI
    126 cites

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

    Science of the Total Environment1970journal article

    View DOI
    118 cites

  4. In silico methods to predict drug toxicity

    Current Opinion in Pharmacology1970journal article

    View DOI
    105 cites

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

    Chemosphere1970journal article

    View DOI
    104 cites

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

    Journal of Computational Chemistry1970journal article

    View DOI
    101 cites

  7. Comprehension of drug toxicity: Software and databases

    Computers in Biology and Medicine1970journal article

    View DOI
    94 cites

  8. 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

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

    European Journal of Pharmaceutical Sciences1970journal article

    View DOI
    87 cites

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

    Chemosphere1970journal article

    View DOI
    80 cites

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

    Structural Chemistry1970journal article

    View DOI
    74 cites

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

    Chemosphere1970journal article

    View DOI
    73 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    69 cites

  14. 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

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

    Environmental Toxicology and Pharmacology1970journal article

    View DOI
    67 cites

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

    Science of The Total Environment2019journal article

    View DOI
    66 cites

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    66 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    65 cites

  19. 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

  20. QSPR studies on refractive indices of structurally heterogeneous polymers

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    64 cites

  21. 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

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    60 cites

  23. 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

  24. 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

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

    Journal of Molecular Structure: THEOCHEM2002journal article

    View DOI
    56 cites

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

    Science of The Total Environment2020journal article

    View DOI
    55 cites

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

    Toxicology Letters1970journal article

    View DOI
    54 cites

  28. 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

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

    Journal of Molecular Structure1970journal article

    View DOI
    53 cites

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

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    51 cites

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

    Science of the Total Environment1970journal article

    View DOI
    51 cites

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

    Environmental science and pollution research international1970journal article

    View DOI
    48 cites

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

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    46 cites

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

    Chemosphere1970journal article

    View DOI
    46 cites

  35. 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

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

    Structural Chemistry1970journal article

    View DOI
    46 cites

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

    Nanomaterials2018journal article

    View DOI
    45 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    45 cites

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

    Molecular Informatics1970journal article

    View DOI
    45 cites

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

    Toxicology Letters1970journal article

    View DOI
    45 cites

  41. 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

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    44 cites

  43. 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

  44. 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

  45. 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

  46. QSAR model for blood-brain barrier permeation

    Journal of Pharmacological and Toxicological Methods1970journal article

    View DOI
    43 cites

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

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    42 cites

  48. CORAL software: QSAR for anticancer agents

    Chemical Biology and Drug Design1970journal article

    View DOI
    42 cites

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

    International Journal of Molecular Sciences1970journal article

    View DOI
    42 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    41 cites

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

    Food and Chemical Toxicology1970journal article

    View DOI
    40 cites

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

    Journal of Theoretical Biology1970journal article

    View DOI
    40 cites

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

    The Science of the total environment2022journal article

    View DOI
    39 cites

  54. 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

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

    Chemosphere1970journal article

    View DOI
    38 cites

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

    Food Research International1970journal article

    View DOI
    37 cites

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

    Journal of Computational Chemistry1970journal article

    View DOI
    37 cites

  58. 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

  59. 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

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

    2005

    34 cites

  61. 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

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

    Molecular Diversity1970journal article

    View DOI
    34 cites

  63. 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 Environment1970journal article

    View DOI
    34 cites

  64. Mutagenicity: QSAR - quasi-QSAR - nano-QSAR

    MRMC2015journal article

    View DOI
    33 cites

  65. 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

  66. 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

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

    Computational Biology and Chemistry1970journal article

    View DOI
    33 cites

  68. 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

  69. Predicting cytotoxicity of 2-phenylindole derivatives against breast cancer cells using index of ideality of correlation

    Anticancer Research1970journal article

    View DOI
    32 cites

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

    Saudi Journal of Biological Sciences1970journal article

    View DOI
    32 cites

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

    NanoImpact1970journal article

    View DOI
    31 cites

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

    Toxicology Mechanisms and Methods1970journal article

    View DOI
    31 cites

  73. CORAL and Nano-QFAR: Quantitative feature – Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co<inf>3</inf>O<inf>4</inf>, and TiO<inf>2</inf>)

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    31 cites

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

    Molecular Informatics1970journal article

    View DOI
    30 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    30 cites

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

    Journal of Computational Chemistry1970journal article

    View DOI
    30 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    30 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    30 cites

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

    Environmental Science and Pollution Research1970journal article

    View DOI
    30 cites

  80. Design and development of novel antibiotics based on FtsZ inhibition-: In silico studies

    New Journal of Chemistry1970journal article

    View DOI
    30 cites

  81. Zebrafish AC50 modelling: (Q)SAR models to predict developmental toxicity in zebrafish embryo.

    Ecotoxicology and environmental safety2020journal article

    View DOI
    29 cites

  82. 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

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

    Aquatic Toxicology2020journal article

    View DOI
    28 cites

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

    Chemical Physics Letters2020journal article

    View DOI
    28 cites

  85. 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

  86. Monte Carlo–based quantitative structure–activity relationship models for toxicity of organic chemicals to Daphnia magna

    Environmental Toxicology and Chemistry1970journal article

    View DOI
    28 cites

  87. 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

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

    International Journal of Pharmaceutics1970journal article

    View DOI
    28 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    28 cites

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

    Archiv der Pharmazie1970journal article

    View DOI
    27 cites

  91. 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

  92. CORAL: Monte carlo method to predict endpoints for medical chemistry

    Mini-Reviews in Medicinal Chemistry1970journal article

    View DOI
    27 cites

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

    Molecular Diversity1970journal article

    View DOI
    26 cites

  94. 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

  95. CORAL: Models of toxicity of binary mixtures

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    26 cites

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

    Particle and fibre toxicology2023journal article

    View DOI
    25 cites

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

    Journal of Biomolecular Structure and Dynamics2022journal article

    View DOI
    25 cites

  98. 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

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

    Central European Journal of Chemistry1970journal article

    View DOI
    25 cites

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

    Natural Product Research1970journal article

    View DOI
    25 cites

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

    Pharmaceutical Research1970journal article

    View DOI
    25 cites

  102. 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

  103. Integrated In Silico 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 Toxicology2021journal article

    View DOI
    24 cites

  104. 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

  105. 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

  106. 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 Systems1970journal article

    View DOI
    24 cites

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

    Journal of Molecular Structure: THEOCHEM2001journal article

    View DOI
    23 cites

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

    Journal of Nanoparticle Research1970journal article

    View DOI
    23 cites

  109. 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

  110. 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

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

    2005

    22 cites

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

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    22 cites

  113. 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

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

    Environmental Toxicology and Pharmacology2020journal article

    View DOI
    21 cites

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

    2020

    View DOI
    21 cites

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

    Current topics in medicinal chemistry2015journal article

    View DOI
    21 cites

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

    Structural Chemistry1970journal article

    View DOI
    21 cites

  118. 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

  119. Blood brain barrier and Alzheimer’s disease: Similarity and dissimilarity of molecular alerts

    Current Neuropharmacology1970journal article

    View DOI
    21 cites

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

    Fullerenes, Nanotubes and Carbon Nanostructures2020journal article

    View DOI
    20 cites

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

    Journal of molecular graphics & modelling2019journal article

    View DOI
    20 cites

  122. CORAL: Model for octanol/water partition coefficient

    Fluid Phase Equilibria1970journal article

    View DOI
    20 cites

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

    Current Computer-Aided Drug Design1970journal article

    View DOI
    20 cites

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

    Current Drug Safety1970journal article

    View DOI
    20 cites

  125. QSAR modelling of carcinogenicity by balance of correlations

    Molecular Diversity1970journal article

    View DOI
    20 cites

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

    BioSystems1970journal article

    View DOI
    20 cites

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

    International Journal of Molecular Sciences2022journal article

    View DOI
    19 cites

  128. 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

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    19 cites

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

    NanoImpact2022journal article

    View DOI
    18 cites

  131. 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

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

    Molecules2020working paper

    View DOI
    18 cites

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

    2005

    18 cites

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

    Molecular Diversity1970journal article

    View DOI
    18 cites

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

    Central European Journal of Chemistry1970journal article

    View DOI
    18 cites

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

    Molecular Diversity1970journal article

    View DOI
    18 cites

  137. 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

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

    Chemical Papers1970journal article

    View DOI
    18 cites

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

    Chemosphere1970journal article

    View DOI
    18 cites

  140. 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

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

    2016

    View DOI
    17 cites

  142. 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

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

    Molecular Diversity1970journal article

    View DOI
    17 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    17 cites

  145. Utilization of the monte carlo method to build up QSAR models for hemolysis and cytotoxicity of antimicrobial peptides

    Current Drug Discovery Technologies1970journal article

    View DOI
    17 cites

  146. 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

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

    Molecular informatics2020journal article

    View DOI
    16 cites

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

    EFSA Supporting Publications2017journal article

    View DOI
    16 cites

  149. 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

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

    Chemical Biology and Drug Design1970journal article

    View DOI
    16 cites

  151. 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

  152. 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

  153. 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

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    15 cites

  155. “Ideal correlations” for biological activity of peptides

    BioSystems1970journal article

    View DOI
    15 cites

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

    Molecular and Cellular Biochemistry1970journal article

    View DOI
    15 cites

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

    Talanta1970journal article

    View DOI
    15 cites

  158. 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

    Science of The Total Environment2024journal article

    View DOI
    14 cites

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

    2023

    View DOI
    14 cites

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

    Computational and structural biotechnology journal2022journal article

    View DOI
    14 cites

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

    Materials Discovery1970journal article

    View DOI
    14 cites

  162. Towards predicting the solubility of CO<inf>2</inf> and N<inf>2</inf> in different polymers using a quasi-SMILES based QSPR approach

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    14 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    14 cites

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    14 cites

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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  207. The index of ideality of correlation: QSAR model of acute toxicity for zebrafish (Danio rerio) embryo

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

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

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

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

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

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  218. Semi-correlations as a tool to build up categorical (active/inactive) model of GABA <inf>A</inf> receptor modulator activity

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  219. Development of monte carlo approaches in support of environmental research

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

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

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

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

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

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

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

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

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

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

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  239. Prediction of biochemical endpoints by the coral software: Prejudices, paradoxes, and Results

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  240. Quantitative structure-activity relationship study of betulinic acid derivatives against HIV using SMILES-based descriptors

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

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

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

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

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

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

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  249. The Index of Ideality of Correlation (IIC): model for sweetness

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  250. Virtual screening of anti-cancer compounds: Application of monte carlo technique

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

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

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

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

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

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

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

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  263. 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

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

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

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

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  275. 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](S0278691517301631)(10.1016/j.fct.2017.03.060)

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

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

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

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

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

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

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

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

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

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

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

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  338. 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

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

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

    Chemosphere2023journal article

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

    2022

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  342. 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

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  343. 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

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  344. Carcinogenicity prediction using the index of ideality of correlation

    SAR and QSAR in Environmental Research2022journal article

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

    2022preprint

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

    2022

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

    2021preprint

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

    SAR and QSAR in Environmental Research2021journal article

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

    Nanotoxicology2021journal article

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

    SAR and QSAR in Environmental Research2021journal article

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

    Structural Chemistry2021preprint

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

    Environment International2021journal article

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

    Toxicology Mechanisms and Methods2020journal article

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

    Nanotoxicology2020journal article

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

    2020

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

    2020

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

    2019

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

    2018

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  359. Prediction of Gas Chromatographic Retention Indices Based on Monte Carlo Method.

    Talanta 168 (2017) 257–2622017journal article

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  360. Quasi-Smiles as a novel tool for Prediction of Nanomaterials’ endpoints.

    Multi-Scale Approaches in Drug Discovery: From Synthetic Methodologies and Biological Assays to In Silico Experiments and Back2017book chapter

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

    Current computer-aided drug design2014journal article

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

    2014

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  363. ChemInform Abstract: OCWLGI Descriptors: Theory and Praxis

    ChemInform2013journal article

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

    Current drug safety2012journal article

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

    2012

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

    2011

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

    2009

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

    2003

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

    2003

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

    1997

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

    1996

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  372. Quasi-SMILES for Nano-QSAR prediction of toxic effect of Al<inf>2</inf>O<inf>3</inf> nanoparticles

    Pharmaceutical Sciences: Breakthroughs in Research and Practice1970book chapter

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  373. QSPR model for dispersibility of graphene in various solvents

    Letters in Drug Design and Discovery1970journal article

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  374. Development of the latest tools for building up "Nano-QSAR": Quantitative features-property/activity relationships (QFPRs/QFARs)

    Practical Aspects of Computational Chemistry IV1970book chapter

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

    International Journal of Environmental Research1970journal article

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

    Anti-Infective Agents1970journal article

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  377. <strong>CORAL: The dispersion of SWNTs in different organic solvents</strong>

    Proceedings of MOL2NET, International Conference on Multidisciplinary Sciences1970conference paper

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

    International Journal of Environmental Research1970journal article

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

    Current Topics in Medicinal Chemistry1970journal article

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  380. Mutagenicity: QSAR -quasi-QSAR -nano-QSAR

    Mini-Reviews in Medicinal Chemistry1970journal article

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  381. 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

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  382. 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

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

    Journal of the Argentine Chemical Society1970journal article

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  384. 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

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

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

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

    Anti-Cancer Agents in Medicinal Chemistry1970journal article

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

    Anti-Cancer Agents in Medicinal Chemistry1970journal article

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

    Croatica Chemica Acta1970journal article

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  389. 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

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

    Match1970journal article

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

    Match1970journal article

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

    Koordinatsionnaya Khimiya1970journal article

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

    Anales des la Asociacion Quimica Argentina1970journal article

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

    Koordinatsionnaya Khimiya1970journal article

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

    Koordinatsionnaya Khimiya1970journal article

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  396. 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

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

    Russian Journal of Inorganic Chemistry1970journal article

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

    Koordinatsionnaya Khimiya1970journal article

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

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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

    Koordinatsionnaya Khimiya1970journal article

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

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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

    Journal of Structural Chemistry1970journal article

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  403. 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

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  404. 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

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

    Journal of Structural Chemistry1970journal article

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  406. 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

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

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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

    Koordinatsionnaya Khimiya1970journal article

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  409. 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

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  410. 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

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

    Journal of Structural Chemistry1970journal article

    0 cites

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

    Journal of Structural Chemistry1970journal article

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

    Koordinatsionnaya Khimiya1970journal article

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  414. 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

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

    Koordinatsionnaya Khimiya1970journal article

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  416. 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

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  417. 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

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  418. 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

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

    Zhurnal Fizicheskoi Khimii1970journal article

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

    Koordinatsionnaya Khimiya1970journal article

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

    SAR and QSAR in Environmental Research1970journal article

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  422. Corrigendum to “CORAL: Binary classifications (active/inactive) for drug-induced liver injury” (CORAL: Binary classifications (active/inactive) for drug-induced liver injury (2017) 268 (51–57), (S0378427417300115), (10.1016/j.toxlet.2017.01.011))

    Toxicology Letters1970journal article

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  423. Corrigendum to “Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles” (Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles (2017) 275 (57–66), (S037842741730125X), (10.1016/j.toxlet.2017.03.023))

    Toxicology Letters1970journal article

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

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

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  425. Impact of drug metabolism and its relevance upon drug discovery

    Current Drug Metabolism1970journal article

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  426. CORAL software: Analysis of impacts of pharmaceutical agents upon metabolism via the optimal descriptors

    Current Drug Metabolism1970journal article

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

    Pharmaceutical Sciences1970book chapter

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