Skip to content
GraphTheory.in

Andrey A. Toropov

Istituto di Ricerche Farmacologiche Mario NegriIN
ORCID0000-0001-6864-6340
Claim this profile
h-index
46

via OpenAlex

Citations
9,738

via OpenAlex

Publications
651

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 (651)

Sorted by most cited.

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

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

    Journal of Molecular Structure2023journal article

    View DOI
    6 cites

  7. 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

  8. 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

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

    Foods2026journal article

    View DOI
    0 cites

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

    Toxics2026journal article

    View DOI
    0 cites

  11. 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

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

    BioSystems2025journal article

    View DOI
    0 cites

  13. 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

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

    Inorganics2025journal article

    View DOI
    0 cites

  15. 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
    0 cites

  16. 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
    0 cites

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

    Toxics2025journal article

    View DOI
    0 cites

  18. Semi-Correlations for the Simulation of Dermal Toxicity

    Toxics2025journal article

    View DOI
    0 cites

  19. 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
    0 cites

  20. 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
    0 cites

  21. 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
    0 cites

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

    Journal of Xenobiotics2024journal article

    View DOI
    0 cites

  23. 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
    0 cites

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

    Toxics2024journal article

    View DOI
    0 cites

  25. 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
    0 cites

  26. 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
    0 cites

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

    Journal of Biomolecular Structure and Dynamics2023journal article

    View DOI
    0 cites

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

    Environmental Technology2023journal article

    View DOI
    0 cites

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

    Toxics2023journal article

    View DOI
    0 cites

  30. 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
    0 cites

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

    Molecules2023journal article

    View DOI
    0 cites

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

    Toxicology Mechanisms and Methods2023journal article

    View DOI
    0 cites

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

    International Journal of Molecular Sciences2023journal article

    View DOI
    0 cites

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

    Molecules2023journal article

    View DOI
    0 cites

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

    Toxicology in Vitro2023journal article

    View DOI
    0 cites

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

    Toxicological & Environmental Chemistry2023journal article

    View DOI
    0 cites

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

    Inorganics2023journal article

    View DOI
    0 cites

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

    Nanomaterials2023journal article

    View DOI
    0 cites

  39. 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
    0 cites

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

    Particle and Fibre Toxicology2023journal article

    View DOI
    0 cites

  41. 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
    0 cites

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

    Toxics2023journal article

    View DOI
    0 cites

  43. CORAL Models for Drug-Induced Nephrotoxicity

    Toxics2023journal article

    View DOI
    0 cites

  44. 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

  45. 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
    0 cites

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

    Chemosphere2023journal article

    View DOI
    0 cites

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

    Journal of the Indian Chemical Society2022journal article

    View DOI
    0 cites

  48. 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

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

    NanoImpact2022journal article

    View DOI
    0 cites

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

    Chemosphere2022journal article

    View DOI
    0 cites

  51. 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

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

    Environmental Technology2022journal article

    View DOI
    0 cites

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

    2022preprint

    View DOI
    0 cites

  54. Carcinogenicity prediction using the index of ideality of correlation

    SAR and QSAR in Environmental Research2022journal article

    View DOI
    0 cites

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

    International Journal of Molecular Sciences2022journal article

    View DOI
    0 cites

  56. 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

  57. 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
    0 cites

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

    Structural Chemistry2022journal article

    View DOI
    0 cites

  59. 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
    0 cites

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

    Computational and structural biotechnology journal2022journal article

    View DOI
    0 cites

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

    The Science of the total environment2022journal article

    View DOI
    0 cites

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

    Journal of Biomolecular Structure and Dynamics2022journal article

    View DOI
    0 cites

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

    2021preprint

    View DOI
    0 cites

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

    SAR and QSAR in Environmental Research2021journal article

    View DOI
    0 cites

  65. 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
    0 cites

  66. 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
    0 cites

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

    Computers in biology and medicine2021journal article

    View DOI
    0 cites

  68. 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
    0 cites

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

    Nanotoxicology2021journal article

    View DOI
    0 cites

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

    Combinatorial Chemistry & High Throughput Screening2021journal article

    View DOI
    0 cites

  71. 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
    0 cites

  72. 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

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

    Process Safety Progress2021journal article

    View DOI
    0 cites

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

    Science of The Total Environment2021journal article

    View DOI
    0 cites

  75. 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
    0 cites

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

    Structural chemistry2021other

    View DOI
    0 cites

  77. 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
    0 cites

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

    Environmental science and pollution research2021journal article

    View DOI
    0 cites

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

    Theoretical chemistry accounts2021journal article

    View DOI
    0 cites

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

    Environment International2021journal article

    View DOI
    0 cites

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

    SAR and QSAR in Environmental Research2020journal article

    View DOI
    0 cites

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

    Fullerenes, Nanotubes and Carbon Nanostructures2020journal article

    View DOI
    0 cites

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

    Journal of Molecular Liquids2020journal article

    View DOI
    0 cites

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

    Environmental Toxicology and Pharmacology2020journal article

    View DOI
    0 cites

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

    Toxicology Mechanisms and Methods2020journal article

    View DOI
    0 cites

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

    Science of The Total Environment2020journal article

    View DOI
    0 cites

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

    Aquatic Toxicology2020journal article

    View DOI
    0 cites

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

    Ecotoxicology and Environmental Safety2020journal article

    View DOI
    0 cites

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

    Nanotoxicology2020journal article

    View DOI
    0 cites

  90. 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
    0 cites

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

    Structural chemistry2020journal article

    View DOI
    0 cites

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

    Molecular diversity2020journal article

    View DOI
    0 cites

  93. 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
    0 cites

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

    SAR and QSAR in Environmental Research2020journal article

    View DOI
    0 cites

  95. 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
    0 cites

  96. 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
    0 cites

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

    Molecules2020other

    View DOI
    0 cites

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

    International Journal of Quantitative Structure-Property Relationships2020journal article

    View DOI
    0 cites

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

    Molecular Informatics2020journal article

    View DOI
    0 cites

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

    Journal of molecular graphics & modelling2019journal article

    View DOI
    0 cites

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

    Fullerenes, Nanotubes and Carbon Nanostructures2019journal article

    View DOI
    0 cites

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

    Chemical papers2019journal article

    View DOI
    0 cites

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

    Natural Product Research2019journal article

    View DOI
    0 cites

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

    Structural chemistry2019journal article

    View DOI
    0 cites

  105. 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

  106. 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

  107. 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

  108. 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
    0 cites

  109. 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
    0 cites

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

    Journal of Molecular Structure2019journal article

    View DOI
    0 cites

  111. 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
    0 cites

  112. ”Ideal correlations” for biological activity of peptides

    Biosystems2019journal article

    View DOI
    0 cites

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

    International Journal of Environmental Research2019journal article

    View DOI
    0 cites

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

    Toxicology Mechanisms and Methods2019journal article

    View DOI
    0 cites

  115. 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
    0 cites

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

    Current topics in medicinal chemistry2019journal article

    View DOI
    0 cites

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

    Structural chemistry2018journal article

    View DOI
    0 cites

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

    Chemosphere2018journal article

    View DOI
    0 cites

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

    Molecular diversity2018journal article

    View DOI
    0 cites

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

    Environmental science and pollution research2018journal article

    View DOI
    0 cites

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

    Journal of polymer research2018journal article

    View DOI
    0 cites

  122. 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
    0 cites

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

    Process Safety and Environmental Protection2018journal article

    View DOI
    0 cites

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

    Toxicology Mechanisms and Methods2018journal article

    View DOI
    0 cites

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

    Chemical Physics Letters2018journal article

    View DOI
    0 cites

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

    Structural chemistry2018journal article

    View DOI
    0 cites

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

    Saudi Journal of Biological Sciences2018journal article

    View DOI
    0 cites

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

    Molecular diversity2017journal article

    View DOI
    0 cites

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

    Methods in Pharmacology and Toxicology2017other

    View DOI
    0 cites

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

    Medicinal chemistry research2017journal article

    View DOI
    0 cites

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

    Structural chemistry2017journal article

    View DOI
    0 cites

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

    EFSA Supporting Publications2017journal article

    View DOI
    0 cites

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

    Challenges and Advances in Computational Chemistry and Physics2017other

    View DOI
    0 cites

  134. QSAR model for blood-brain barrier permeation.

    Journal of pharmacological and toxicological methods2017journal article

    View DOI
    0 cites

  135. 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
    0 cites

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

    Mutation research2017journal article

    View DOI
    0 cites

  137. Meet Our Editorial Board Member

    Mini-Reviews in Medicinal Chemistry2017journal article

    View DOI
    0 cites

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

    Toxicology letters2017journal article

    View DOI
    0 cites

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

    Talanta2017journal article

    View DOI
    0 cites

  140. 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
    0 cites

  141. 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
    0 cites

  142. 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
    0 cites

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

    Toxicology letters2017journal article

    View DOI
    0 cites

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

    Current drug metabolism2017journal article

    View DOI
    0 cites

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

    SAR and QSAR in environmental research2017journal article

    View DOI
    0 cites

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

    Journal of theoretical biology2017journal article

    View DOI
    0 cites

  147. 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
    0 cites

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

    Environmental toxicology and pharmacology2016journal article

    View DOI
    0 cites

  149. Meet Our Editorial Board Member

    Combinatorial Chemistry & High Throughput Screening2016journal article

    View DOI
    0 cites

  150. Quantitative structure–activity relationship models for bee toxicity

    Toxicological & Environmental Chemistry2016journal article

    View DOI
    0 cites

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

    2016journal article

    0 cites

  152. Evolution of Optimal Descriptors

    International Journal of Quantitative Structure-Property Relationships2016journal article

    View DOI
    0 cites

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

    Materials Discovery2016journal article

    View DOI
    0 cites

  154. 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

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

    Journal of Nanotoxicology and Nanomedicine2016journal article

    View DOI
    0 cites

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

    Structural chemistry2015journal article

    View DOI
    0 cites

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

    Molecular diversity2015journal article

    View DOI
    0 cites

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

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

    View DOI
    0 cites

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

    2014journal article

    0 cites

  160. 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
    0 cites

  161. ChemInform Abstract: OCWLGI Descriptors: Theory and Praxis

    ChemInform2013journal article

    View DOI
    0 cites

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

    Current drug safety2012journal article

    0 cites

  163. 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
    0 cites

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

    Current topics in medicinal chemistry2012journal article

    View DOI
    0 cites

  165. 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
    0 cites

  166. 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
    0 cites

  167. Special Issue on Flexible Molecular Descriptors.

    Molecules2004journal article

    View DOI
    0 cites

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

    ChemInform2004journal article

    View DOI
    0 cites

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

    Computers & Chemistry2002journal article

    View DOI
    0 cites

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

    Journal of Molecular Structure: THEOCHEM2002journal article

    View DOI
    0 cites

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

    Journal of Molecular Structure: THEOCHEM2002journal article

    View DOI
    0 cites

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

    Journal of Molecular Structure: THEOCHEM2001journal article

    View DOI
    0 cites

  173. 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
    0 cites

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

    Journal of molecular modeling1999journal article

    View DOI
    0 cites

  175. 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

  176. 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

  177. 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

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

    Environmental Science and Pollution Research International1970journal article

    View DOI
    0 cites

  179. 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

  180. 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

  181. Quantitative Structure-Antifungal Activity Relationships for cinnamate derivatives

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    0 cites

  182. 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

  183. 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

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

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    0 cites

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

    Chemosphere1970journal article

    View DOI
    0 cites

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

    Revue Roumaine de Chimie1970journal article

    0 cites

  187. 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
    0 cites

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

    Revue Roumaine de Chimie1970journal article

    0 cites

  189. 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

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

    International Journal of Molecular Sciences1970journal article

    0 cites

  191. 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

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

    International Journal of Molecular Sciences1970journal article

    0 cites

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

    Advances in Chemical Modeling1970book chapter

    0 cites

  194. 3D and 4D molecular models derived from the ideal symmetry method: Prediction of alkanes normal boiling points

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

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

    1970journal article

    View DOI
    0 cites

  196. 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

  197. 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

  198. 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

  199. 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

  200. 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
    0 cites

  201. 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

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

    Structural Chemistry1970journal article

    View DOI
    0 cites

  203. 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
    0 cites

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

    European Journal of Pharmaceutical Sciences1970journal article

    View DOI
    0 cites

  205. 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

  206. Comprehension of drug toxicity: Software and databases

    Computers in Biology and Medicine1970journal article

    View DOI
    0 cites

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

    Mendeleev Communications1970journal article

    View DOI
    0 cites

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

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

    Journal of the Indian Chemical Society1970journal article

    0 cites

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

    Molecular Informatics1970journal article

    View DOI
    0 cites

  211. 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

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

    Journal of the Argentine Chemical Society1970journal article

    0 cites

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

    Journal of the Argentine Chemical Society1970journal article

    0 cites

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

    Arkivoc1970journal article

    0 cites

  215. 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

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

    International Journal of Molecular Sciences1970journal article

    0 cites

  217. 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

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

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

    International Journal of Molecular Sciences1970journal article

    0 cites

  220. Computational modeling of drugs for neglected diseases

    Cheminformatics QSAR and Machine Learning Applications for Novel Drug Development1970book chapter

    View DOI
    0 cites

  221. 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
    0 cites

  222. 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

  223. 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
    0 cites

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

    Chemosphere1970journal article

    View DOI
    0 cites

  225. 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
    0 cites

  226. 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

  227. 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
    0 cites

  228. 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

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

    Advanced Pharmacy1970book chapter

    View DOI
    0 cites

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

  231. 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

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

    Ssrn1970other

    View DOI
    0 cites

  233. QSAR analysis on tacrine-related acetylcholinesterase inhibitors

    Journal of Biomedical Science1970journal article

    View DOI
    0 cites

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

    Polymer Science - Series B1970journal article

    0 cites

  235. 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

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

    Polymer Science - Series B1970journal article

    0 cites

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

    Journal of Nanoparticle Research1970journal article

    View DOI
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  239. 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

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

    Current Computer-Aided Drug Design1970journal article

    View DOI
    0 cites

  241. 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

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

    European Journal of Pharmaceutical Sciences1970journal article

    View DOI
    0 cites

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

    Polymer Science - Series A1970journal article

    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Polymer Science - Series A1970journal article

    0 cites

  246. 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

  247. 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

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

    Journal of the Argentine Chemical Society1970journal article

    0 cites

  249. 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

  250. 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

  251. 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

  252. 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

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

    Structural Chemistry1970journal article

    View DOI
    0 cites

  254. 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

  255. 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

  256. 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

  257. 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

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

    Food Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of Structural Chemistry1970journal article

    View DOI
    0 cites

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

    Molecular Informatics1970journal article

    View DOI
    0 cites

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

    Acta Chimica Slovenica1970journal article

    0 cites

  262. 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

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

    Chemosphere1970journal article

    View DOI
    0 cites

  264. 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
    0 cites

  265. 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
    0 cites

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

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

    Computers and Chemistry1970journal article

    View DOI
    0 cites

  268. QSAR predictions on antichagas fenarimols

    Results in Chemistry1970journal article

    View DOI
    0 cites

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

    Central European Journal of Chemistry1970journal article

    View DOI
    0 cites

  270. 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

  271. In silico methods to predict drug toxicity

    Current Opinion in Pharmacology1970journal article

    View DOI
    0 cites

  272. 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

  273. OCWLGI descriptors: Theory and praxis

    Current Computer-Aided Drug Design1970journal article

    View DOI
    0 cites

  274. 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

  275. 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
    0 cites

  276. 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

  277. 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
    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  279. QSAR applications on polycyclic aromatic hydrocarbons and some derivatives

    Current Organic Chemistry1970journal article

    View DOI
    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

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

    Chemosphere1970journal article

    View DOI
    0 cites

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

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

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

    Biochemical and Biophysical Research Communications1970journal article

    View DOI
    0 cites

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

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

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

    Archiv der Pharmazie1970journal article

    View DOI
    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

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

    European Journal of Pharmaceutical Sciences1970journal article

    View DOI
    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

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

    Structural Chemistry1970journal article

    View DOI
    0 cites

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

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

    0 cites

  293. 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

  294. 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

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

    Journal of Structural Chemistry1970journal article

    0 cites

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

    Match1970journal article

    0 cites

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

    Journal of Structural Chemistry1970journal article

    0 cites

  298. An Integrated drug development approach applying topological descriptors

    Current Computer Aided Drug Design1970journal article

    View DOI
    0 cites

  299. 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

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

    Current Drug Safety1970journal article

    View DOI
    0 cites

  301. 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

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

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  303. 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

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

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

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

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  306. 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

  307. Ensemble learning application to discover new trypanothione synthetase inhibitors

    Molecular Diversity1970journal article

    View DOI
    0 cites

  308. CORAL: Models of toxicity of binary mixtures

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

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

    Journal of Structural Chemistry1970journal article

    0 cites

  310. 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

  311. 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
    0 cites

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

    Journal of Structural Chemistry1970journal article

    0 cites

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

    Science of the Total Environment1970journal article

    View DOI
    0 cites

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  315. 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

  316. 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

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

    Journal of Computational Chemistry1970journal article

    View DOI
    0 cites

  318. 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

  319. 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
    0 cites

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  321. 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

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

    Central European Journal of Chemistry1970journal article

    View DOI
    0 cites

  323. 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

  324. 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

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

    Journal of Structural Chemistry1970journal article

    0 cites

  326. 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

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

    Journal of Structural Chemistry1970journal article

    0 cites

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

    Journal of Computational Chemistry1970journal article

    View DOI
    0 cites

  329. 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

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

    Chemosphere1970journal article

    View DOI
    0 cites

  331. 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

  332. 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
    0 cites

  333. 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

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

    Mini Reviews in Medicinal Chemistry1970journal article

    View DOI
    0 cites

  335. 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

  336. 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
    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  338. 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
    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  341. 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

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

    Current Drug Safety1970journal article

    View DOI
    0 cites

  343. 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

  344. 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

  345. 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

  346. QSPR study of valproic acid and its functionalized derivatives

    Molecular Informatics1970journal article

    View DOI
    0 cites

  347. 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

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

    Journal of Agricultural and Food Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of Structural Chemistry1970journal article

    0 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

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

    Journal of Structural Chemistry1970journal article

    0 cites

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

    Structural Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of Structural Chemistry1970journal article

    0 cites

  354. 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
    0 cites

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

    Journal of Structural Chemistry1970journal article

    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  357. 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

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

    Central European Journal of Chemistry1970journal article

    View DOI
    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

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

    Toxicology and Applied Pharmacology1970journal article

    View DOI
    0 cites

  361. 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

  362. 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

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

    Journal of Molecular Liquids1970journal article

    View DOI
    0 cites

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

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    0 cites

  365. 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

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

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

  367. 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
    0 cites

  368. 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

  369. 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

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

    Quantum Frontiers of Atoms and Molecules1970book chapter

    0 cites

  371. 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

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

    Chemical Engineering Research and Design1970journal article

    View DOI
    0 cites

  373. CORAL software: QSAR for anticancer agents

    Chemical Biology and Drug Design1970journal article

    View DOI
    0 cites

  374. 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

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  376. 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

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

    New Journal of Chemistry1970journal article

    View DOI
    0 cites

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

    Molecular Diversity1970journal article

    View DOI
    0 cites

  379. 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

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

    Journal of Computational Chemistry1970journal article

    View DOI
    0 cites

  381. 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

  382. 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
    0 cites

  383. 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

  384. 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
    0 cites

  385. 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

  386. 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
    0 cites

  387. 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

  388. On applications of macromolecular QSAR theory

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

    View DOI
    0 cites

  389. 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

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  392. 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
    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

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

    International Journal of Molecular Sciences1970journal article

    View DOI
    0 cites

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  397. 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

  398. 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

  399. 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

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

    Current computer-aided drug design1970journal article

    View DOI
    0 cites

  401. 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
    0 cites

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

    Molecular informatics1970journal article

    View DOI
    0 cites

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

    Nature Nanotechnology1970journal article

    View DOI
    0 cites

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

    Current protein & peptide science1970journal article

    View DOI
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Food Research International1970journal article

    View DOI
    0 cites

  407. 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

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

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    0 cites

  409. 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

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

    Journal of Food Science1970journal article

    View DOI
    0 cites

  411. 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
    0 cites

  412. QSAR studies of the antioxidant activity of anthocyanins

    Journal of Food Science and Technology1970journal article

    View DOI
    0 cites

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

    Atmospheric Environment1970journal article

    View DOI
    0 cites

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

    Medicinal Chemistry Research1970journal article

    View DOI
    0 cites

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

    Fluid Phase Equilibria1970journal article

    View DOI
    0 cites

  416. 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

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

    Chemical Biology and Drug Design1970journal article

    View DOI
    0 cites

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

    Microchemical Journal1970journal article

    View DOI
    0 cites

  419. 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
    0 cites

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

    Pharmaceutical research1970journal article

    View DOI
    0 cites

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

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

    Anticancer research1970journal article

    View DOI
    0 cites

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

    Molecular Diversity1970journal article

    View DOI
    0 cites

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

    Molecular Diversity1970journal article

    View DOI
    0 cites

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

    Food Chemistry1970journal article

    View DOI
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  427. 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
    0 cites

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

    Anti-cancer agents in medicinal chemistry1970journal article

    View DOI
    0 cites

  429. 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

  430. 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
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  432. 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

  433. 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

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

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

    International Journal of Molecular Sciences1970journal article

    View DOI
    0 cites

  436. Anticonvulsant activity of ringed enaminones: A QSAR study

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

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

    Scientific Research and Essays1970journal article

    0 cites

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

    Bio Systems1970journal article

    View DOI
    0 cites

  439. 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
    0 cites

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

    Chemico-biological interactions1970journal article

    View DOI
    0 cites

  441. 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

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

    Nanomaterials (Basel, Switzerland)1970journal article

    View DOI
    0 cites

  443. 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

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

    Mini reviews in medicinal chemistry1970journal article

    View DOI
    0 cites

  445. 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

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

    Current neuropharmacology1970journal article

    View DOI
    0 cites

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

    Science of the Total Environment1970journal article

    View DOI
    0 cites

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

    Computational biology and chemistry1970journal article

    View DOI
    0 cites

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

    Chemical Biology and Drug Design1970journal article

    View DOI
    0 cites

  450. QSAR modelling of carcinogenicity by balance of correlations

    Molecular Diversity1970journal article

    View DOI
    0 cites

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

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

    View DOI
    0 cites

  452. QSAR study for the fish toxicity of benzene derivatives

    Journal of the Argentine Chemical Society1970journal article

    0 cites

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

    Current computer-aided drug design1970journal article

    View DOI
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of Cereal Science1970journal article

    View DOI
    0 cites

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

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

    Chemistryselect1970journal article

    View DOI
    0 cites

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

    Central European Journal of Chemistry1970journal article

    View DOI
    0 cites

  459. 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

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

    International Journal of Molecular Sciences1970journal article

    View DOI
    0 cites

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

    Cells1970journal article

    View DOI
    0 cites

  462. Quantitative structure-toxicity models for heterogeneous aliphatic compounds

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  463. 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

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

    Journal of Computational Chemistry1970journal article

    View DOI
    0 cites

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

    Medicinal Chemistry Research1970journal article

    View DOI
    0 cites

  466. 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
    0 cites

  467. 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

    View DOI
    0 cites

  468. 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
    0 cites

  469. 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

    View DOI
    0 cites

  470. 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
    0 cites

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of Physical Chemistry A1970journal article

    View DOI
    0 cites

  473. 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

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

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

  476. 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
    0 cites

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

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

  479. Partial order theory applied to QSPR-QSAR studies

    Combinatorial Chemistry and High Throughput Screening1970journal article

    View DOI
    0 cites

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  481. QSAR modeling of acute toxicity by balance of correlations

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  483. QSAR prediction of inhibition of aldose reductase for flavonoids

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  486. 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

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

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

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Chemistryselect1970journal article

    View DOI
    0 cites

  492. 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

  493. Contributors

    Multi-Scale Approaches in Drug Discovery1970other

    View DOI
    0 cites

  494. Characterization of chemical structures

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

    View DOI
    0 cites

  495. 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

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

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

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    0 cites

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

    Materials Letters1970journal article

    View DOI
    0 cites

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

    Pharmaceutical Sciences1970book chapter

    View DOI
    0 cites

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

    Computational Biology and Chemistry1970journal article

    View DOI
    0 cites

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

    Multi-Scale Approaches in Drug Discovery1970other

    View DOI
    0 cites

  502. QSAR analysis for heterocyclic antifungals

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Pharmaceutical Sciences1970book chapter

    View DOI
    0 cites

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

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

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

    Environmental Science and Pollution Research1970journal article

    View DOI
    0 cites

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

    Medicinal Chemistry1970journal article

    View DOI
    0 cites

  507. QSPR analysis of fluorophilicity for organic compounds

    Journal of Fluorine Chemistry1970journal article

    View DOI
    0 cites

  508. QSPR modeling of heats of combustion for carboxylic acids

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

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

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    0 cites

  510. 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
    0 cites

  511. Results of DEMETRA models

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

    View DOI
    0 cites

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

    Computational Biology and Chemistry1970journal article

    View DOI
    0 cites

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

    Current Drug Discovery Technologies1970journal article

    View DOI
    0 cites

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

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  515. QSPR Model for Dispersibility of Graphene in Various Solvents

    Letters in Drug Design & Discovery1970journal article

    View DOI
    0 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

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

    Match1970journal article

    0 cites

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

    Toxicology Letters1970journal article

    View DOI
    0 cites

  521. 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

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

    1970journal article

    View DOI
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  524. 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
    0 cites

  525. 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
    0 cites

  526. 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
    0 cites

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

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    0 cites

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

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Chemosphere1970journal article

    View DOI
    0 cites

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

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

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

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    0 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

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

    Chemometrics Applications and Research QSAR in Medicinal Chemistry1970book chapter

    0 cites

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

    Computational Biology and Chemistry1970journal article

    View DOI
    0 cites

  537. Chemometrics applications and research: QSAR in medicinal chemistry

    Chemometrics Applications and Research QSAR in Medicinal Chemistry1970book

    0 cites

  538. 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

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

    International Journal of Molecular Sciences1970journal article

    View DOI
    0 cites

  540. QSPR-modeling of oligophenylene melting points

    Journal of Structural Chemistry1970journal article

    View DOI
    0 cites

  541. Considering the molecular conformational flexibility in QSAR studies

    Chemometrics Applications and Research QSAR in Medicinal Chemistry1970book chapter

    0 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

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

    Materials Chemistry and Physics1970journal article

    View DOI
    0 cites

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

    Croatica Chemica Acta1970journal article

    0 cites

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

    Journal of Electroanalytical Chemistry1970journal article

    View DOI
    0 cites

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

    Croatica Chemica Acta1970journal article

    0 cites

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

    International Journal of Environmental Research1970journal article

    0 cites

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

    Journal of the Serbian Chemical Society1970journal article

    View DOI
    0 cites

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

    International Journal of Environmental Research1970journal article

    0 cites

  550. 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

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

    International Journal of Environmental Research1970journal article

    0 cites

  552. 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

  553. Preface

    Chemometrics Applications and Research QSAR in Medicinal Chemistry1970book

    0 cites

  554. 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
    0 cites

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

    Materials Today: Proceedings1970conference paper

    View DOI
    0 cites

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

    Structural Chemistry1970journal article

    View DOI
    0 cites

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

    Anti-Infective Agents1970journal article

    0 cites

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

    Journal of Mathematical Chemistry1970journal article

    View DOI
    0 cites

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

    Anti-Infective Agents1970journal article

    0 cites

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

    Polymer Science - Series B1970journal article

    0 cites

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

    Anti-Infective Agents1970journal article

    0 cites

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

    Polymer Science - Series B1970journal article

    0 cites

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

    Anti-Infective Agents1970journal article

    0 cites

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

    Cellulose Chemistry and Technology1970journal article

    0 cites

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

    Anti-Infective Agents1970journal article

    0 cites

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

    Cellulose Chemistry and Technology1970journal article

    0 cites

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

    Anti-Infective Agents1970journal article

    0 cites

  568. 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

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

    Anti-Infective Agents1970journal article

    0 cites

  570. 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

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

    Anti-Infective Agents1970journal article

    0 cites

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

    Match1970journal article

    0 cites

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

    Anti-Infective Agents1970journal article

    0 cites

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

    Match1970journal article

    0 cites

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

    Anti-Infective Agents1970journal article

    0 cites

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

    Match1970journal article

    0 cites

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

    Anti-Infective Agents1970journal article

    0 cites

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

    Match1970journal article

    0 cites

  579. QSPR model for dispersibility of graphene in various solvents

    Letters in Drug Design and Discovery1970journal article

    0 cites

  580. QSPR model for dispersibility of graphene in various solvents

    Letters in Drug Design and Discovery1970journal article

    0 cites

  581. An improved QSPR modeling of hydrocarbon dipole moments.

    TheScientificWorldJournal [electronic resource].1970journal article

    0 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

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

    NanoImpact1970journal article

    View DOI
    0 cites

  584. About orthogonal descriptors in QSPR/QSAR theories

    Match1970journal article

    0 cites

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

    Combinatorial Chemistry and High Throughput Screening1970journal article

    View DOI
    0 cites

  586. Alternative statistical and theoretical analysis of fluorophilicity

    Journal of Fluorine Chemistry1970journal article

    View DOI
    0 cites

  587. Prediction of retention characteristics of heterocyclic compounds

    Analytical and Bioanalytical Chemistry1970journal article

    View DOI
    0 cites

  588. An improved QSPR modeling of hydrocarbon dipole moments.

    TheScientificWorldJournal [electronic resource].1970journal article

    0 cites

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

    Molecular Diversity1970journal article

    View DOI
    0 cites

  590. 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
    0 cites

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

    Chemosphere1970journal article

    View DOI
    0 cites

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

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

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

    Computers in Biology and Medicine1970journal article

    View DOI
    0 cites

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

    Molecular Simulation1970journal article

    View DOI
    0 cites

  595. 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
    0 cites

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    0 cites

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

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of Theoretical and Computational Chemistry1970journal article

    View DOI
    0 cites

  600. 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
    0 cites

  601. 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

  602. 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
    0 cites

  603. 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

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

    International Journal of Environmental Research1970journal article

    0 cites

  605. 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
    0 cites

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

    International Journal of Environmental Research1970journal article

    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

  608. CORAL: Model for octanol/water partition coefficient

    Fluid Phase Equilibria1970journal article

    View DOI
    0 cites

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

    Koordinatsionnaya Khimiya1970journal article

    0 cites

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

    1970journal article

    View DOI
    0 cites

  611. 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
    0 cites

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  613. 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
    0 cites

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

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  615. 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

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

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  617. 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

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

    International Journal of Pharmaceutics1970journal article

    View DOI
    0 cites

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

    Journal of Structural Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    0 cites

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

    Archiv der Pharmazie1970journal article

    View DOI
    0 cites

  622. QSPR modeling of vitrification temperatures for polyarylene oxides

    Journal of Structural Chemistry1970journal article

    View DOI
    0 cites

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

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

    View DOI
    0 cites

  624. Mutagenicity: QSAR - quasi-QSAR - nano-QSAR.

    1970journal article

    View DOI
    0 cites

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

    Molecular Diversity1970journal article

    View DOI
    0 cites

  626. 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

  627. Mutagenicity: QSAR -quasi-QSAR -nano-QSAR

    Mini-Reviews in Medicinal Chemistry1970journal article

    0 cites

  628. Special issue on flexible molecular descriptors

    Molecules1970journal article

    0 cites

  629. Mutagenicity: QSAR -quasi-QSAR -nano-QSAR

    Mini-Reviews in Medicinal Chemistry1970journal article

    0 cites

  630. Special issue on flexible molecular descriptors

    Molecules1970journal article

    0 cites

  631. 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
    0 cites

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

    Afinidad1970journal article

    0 cites

  633. 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
    0 cites

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

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    0 cites

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

    Journal of Polymer Research1970journal article

    View DOI
    0 cites

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

    Anales Des La Asociacion Quimica Argentina1970journal article

    0 cites

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

    Environmental science and pollution research international1970journal article

    View DOI
    0 cites

  638. 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
    0 cites

  639. 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

  640. 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
    0 cites

  641. 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

  642. 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

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

    Medicinal Chemistry Research1970journal article

    View DOI
    0 cites

  644. 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

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

    Ssrn1970other

    View DOI
    0 cites

  646. 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

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

    Journal of Chemical Information and Computer Sciences1970journal article

    View DOI
    0 cites

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

    Journal of Molecular Modeling1970journal article

    View DOI
    0 cites

  649. QSPR studies on refractive indices of structurally heterogeneous polymers

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

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

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    0 cites

  651. An Effective Visualization and Analysis Method for Edge Measurement

    Computational Science and Its Applications – ICCSA 2007other

    View DOI
    0 cites