All Stories

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

    Article • Toxicology Mechanisms and Methods, April 2024, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Toxics, December 2023, MDPI AG

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure, December 2023, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure, November 2023, Elsevier

    Dr Andrey A. Toropov

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

    Article • Molecules, October 2023, MDPI AG

    Dr Andrey A. Toropov

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

    Article • International Journal of Molecular Sciences, September 2023, MDPI AG

    Dr Andrey A. Toropov, Professor Bakhtiyor Rasulev

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

    Article • Molecules, September 2023, MDPI AG

    Dr Andrey A. Toropov

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

    Article • Toxicology in Vitro, September 2023, Elsevier

    Dr Andrey A. Toropov

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

    Article • Inorganics, August 2023, MDPI AG

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Modeling, June 2023, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Structural Chemistry, June 2023, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Nanomaterials, June 2023, MDPI AG

    Dr Andrey A. Toropov

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

    Article • Particle and Fibre Toxicology, May 2023, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Toxicology Mechanisms and Methods, May 2023, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Archives of Environmental Contamination and Toxicology, May 2023, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Toxics, April 2023, MDPI AG

    Dr Andrey A. Toropov

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

    Article • Journal of Biomolecular Structure and Dynamics, April 2023, Taylor & Francis

    Dr Andrey A. Toropov

  18. CORAL Models for Drug-Induced Nephrotoxicity

    Article • Toxics, March 2023, MDPI AG

    Dr Andrey A. Toropov

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

    Article • February 2023, Research Square

    Dr Andrey A. Toropov

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

    Article • Toxicological and Environmental Chemistry, February 2023, Taylor & Francis

    Dr Andrey A. Toropov

  21. 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

    Article • Drug and Chemical Toxicology, February 2023, Taylor & Francis

    Dr Andrey A. Toropov

  22. 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

    Article • International Journal of Molecular Sciences, January 2023, MDPI AG

    Dr Andrey A. Toropov

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

    Article • Environmental Science Advances, January 2023, Royal Society of Chemistry

    Dr Andrey A. Toropov

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

    Article • Chemosphere, November 2022, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of the Indian Chemical Society, October 2022, Elsevier

    Dr Andrey A. Toropov

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

    Article • NanoImpact, October 2022, Elsevier

    Dr Andrey A. Toropov

  27. 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

    Article • SAR and QSAR in Environmental Research, September 2022, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • SAR and QSAR in Environmental Research, August 2022, Taylor & Francis

    Dr Andrey A. Toropov

  29. 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

    Article • The Science of The Total Environment, July 2022, Elsevier

    Dr Andrey A. Toropov, Dr Antony John Williams

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

    Article • July 2022, Research Square

    Dr Andrey A. Toropov

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

    Article • Environmental Technology, June 2022, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • June 2022, Research Square

    Dr Andrey A. Toropov

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

    Article • International Journal of Molecular Sciences, June 2022, MDPI AG

    Dr Andrey A. Toropov

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

    Article • The Science of The Total Environment, June 2022, Elsevier

    Dr Andrey A. Toropov

  35. Carcinogenicity prediction using the index of ideality of correlation

    Article • SAR and QSAR in Environmental Research, June 2022, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Chemosphere, May 2022, Elsevier

    Dr Andrey A. Toropov

  37. QSAR based on hybrid optimal descriptors as a tool to predict antibacterial activity against Staphylococcus aureus

    Article • Frontiers in Bioscience-Landmark, April 2022, IMR Press

    Dr Andrey A. Toropov

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

    Article • Toxicology Mechanisms and Methods, March 2022, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Journal of Hazardous Materials, February 2022, Elsevier

    Dr Andrey A. Toropov

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

    Article • Structural Chemistry, January 2022, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Computational and Structural Biotechnology Journal, January 2022, Elsevier

    Dr Andrey A. Toropov

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

    Article • New Journal of Chemistry, January 2022, Royal Society of Chemistry

    Dr Andrey A. Toropov

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

    Article • Food and Chemical Toxicology, November 2021, Elsevier

    Dr Andrey A. Toropov

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

    Article • October 2021, Research Square

    Dr Andrey A. Toropov

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

    Article • Computers in Biology and Medicine, September 2021, Elsevier

    Dr Andrey A. Toropov

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

    Article • Environmental Toxicology and Pharmacology, August 2021, Elsevier

    Dr Andrey A. Toropov

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

    Article • SAR and QSAR in Environmental Research, July 2021, Taylor & Francis

    Dr Andrey A. Toropov

  48. 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

    Article • International Journal of Environmental Research, June 2021, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • The Science of The Total Environment, June 2021, Elsevier

    Dr Andrey A. Toropov

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

    Article • Computers in Biology and Medicine, June 2021, Elsevier

    Dr Andrey A. Toropov

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

    Article • SAR and QSAR in Environmental Research, April 2021, Taylor & Francis

    Dr Andrey A. Toropov

  52. The self-organizing vector of atom-pairs proportions: use to develop models for melting points

    Article • Structural Chemistry, April 2021, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Environmental Science and Pollution Research, March 2021, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • March 2021, Research Square

    Dr Andrey A. Toropov

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

    Article • Environmental Technology, February 2021, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Theoretical Chemistry Accounts, January 2021, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Toxicology Letters, January 2021, Elsevier

    Dr Andrey A. Toropov

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

    Article • Environment International, January 2021, Elsevier

    Dr Andrey A. Toropov

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

    Article • New Journal of Chemistry, January 2021, Royal Society of Chemistry

    Dr Andrey A. Toropov

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

    Article • Toxicology and Applied Pharmacology, December 2020, Elsevier

    Dr Andrey A. Toropov

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

    Article • SAR and QSAR in Environmental Research, November 2020, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Environmental Toxicology and Pharmacology, November 2020, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Liquids, November 2020, Elsevier

    Dr Andrey A. Toropov

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

    Article • The Science of The Total Environment, October 2020, Elsevier

    Dr Andrey A. Toropov

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

    Article • Aquatic Toxicology, October 2020, Elsevier

    Dr Andrey A. Toropov

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

    Article • Ecotoxicology and Environmental Safety, October 2020, Elsevier

    Dr Andrey A. Toropov

  67. SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model

    Article • Journal of Biomolecular Structure and Dynamics, September 2020, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Nanotoxicology, September 2020, Taylor & Francis

    Dr Andrey A. Toropov

  69. Interpretable SMILES-based QSAR model of inhibitory activity of sirtuins 1 and 2

    Article • Combinatorial Chemistry & High Throughput Screening, September 2020, Bentham Science Publishers

    Dr Andrey A. Toropov, Dr Alla P. Toropova, Professor Virapong Prachayasittikul

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

    Article • Process Safety Progress, August 2020, Wiley

    Dr Andrey A. Toropov

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

    Article • Toxicology Mechanisms and Methods, August 2020, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Chemical Research in Toxicology, July 2020, American Chemical Society (ACS)

    Dr Andrey A. Toropov

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

    Article • Structural Chemistry, July 2020, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Fullerenes Nanotubes and Carbon Nanostructures, June 2020, Taylor & Francis

    Dr Andrey A. Toropov

  75. The Monte Carlo Method as a Tool to Build up Predictive QSPR/QSAR

    Article • Current Computer - Aided Drug Design, June 2020, Bentham Science Publishers

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Molecular Graphics and Modelling, May 2020, Elsevier

    Dr Andrey A. Toropov

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

    Article • Molecular Diversity, April 2020, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Structural Chemistry, April 2020, Springer Science + Business Media

    Dr Andrey A. Toropov

  79. QSPR/QSAR: State-of-Art, Weirdness, the Future

    Article • Molecules, March 2020, MDPI AG

    Dr Andrey A. Toropov

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

    Article • Environmental Science and Pollution Research, February 2020, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • January 2020, MDPI AG

    Dr Andrey A. Toropov

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

    Article • SAR and QSAR in Environmental Research, January 2020, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Molecular Informatics, January 2020, Wiley

    Dr Andrey A. Toropov

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

    Article • New Journal of Chemistry, January 2020, Royal Society of Chemistry

    Dr Andrey A. Toropov

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

    Article • International Journal of Quantitative Structure-Property Relationships, January 2020, IGI Global

    Dr Andrey A. Toropov

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

    Article • Current Topics in Medicinal Chemistry, December 2019, Bentham Science Publishers

    Dr Alla P. Toropova, Dr Andrey A. Toropov

  87. Application of the Monte Carlo Method for the Prediction of Behavior of Peptides

    Article • Current Protein and Peptide Science, December 2019, Bentham Science Publishers

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • The Science of The Total Environment, November 2019, Elsevier

    Dr Andrey A. Toropov

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

    Article • Chemical Papers, August 2019, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Fullerenes Nanotubes and Carbon Nanostructures, August 2019, Taylor & Francis

    Dr Alla P. Toropova, Dr Emilio Benfenati, Dr Andrey A. Toropov

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

    Article • Food Research International, August 2019, Elsevier

    Dr Andrey A. Toropov

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

    Article • Structural Chemistry, June 2019, Springer Science + Business Media

    Dr Andrey A. Toropov

  93. 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]

    Article • Food and Chemical Toxicology, June 2019, Elsevier

    Dr Andrey A. Toropov

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

    Article • Toxicology Letters, June 2019, Elsevier

    Dr Andrey A. Toropov

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

    Article • Toxicology Letters, June 2019, Elsevier

    Dr Andrey A. Toropov

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

    Article • Anti-Cancer Agents in Medicinal Chemistry, May 2019, Bentham Science Publishers

    Dr Andrey A. Toropov, Dr Alla P. Toropova, Dr Emilio Benfenati

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

    Article • SAR and QSAR in Environmental Research, May 2019, Taylor & Francis

    Dr Andrey A. Toropov, Dr Alla P. Toropova, Dr Emilio Benfenati

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

    Article • The Science of The Total Environment, May 2019, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure, April 2019, Elsevier

    Dr Andrey A. Toropov

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

    Article • The Science of The Total Environment, April 2019, Elsevier

    Dr Andrey A. Toropov

  101. ”Ideal correlations” for biological activity of peptides

    Article • Biosystems, April 2019, Elsevier

    Dr Andrey A. Toropov

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

    Article • International Journal of Environmental Research, March 2019, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Molecular Informatics, February 2019, Wiley

    Dr Andrey A. Toropov

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

    Article • Chemometrics and Intelligent Laboratory Systems, January 2019, Elsevier

    Dr Andrey A. Toropov

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

    Article • Pharmaceutical Research, December 2018, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • December 2018, MDPI AG

    Dr Andrey A. Toropov

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

    Article • Structural Chemistry, November 2018, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Anticancer Research, November 2018, International Institute of Anticancer Research

    Dr Andrey A. Toropov

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

    Article • Chemosphere, November 2018, Elsevier

    Dr Andrey A. Toropov

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

    Article • Natural Product Research, October 2018, Taylor & Francis

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Molecular Diversity, October 2018, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Environmental Science and Pollution Research, September 2018, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Journal of Polymer Research, September 2018, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Molecular and Cellular Biochemistry, August 2018, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Process Safety and Environmental Protection, August 2018, Elsevier

    Dr Andrey A. Toropov

  116. Use of The Index of Ideality of Correlation to improve predictive potential for biochemical endpoints

    Article • Toxicology Mechanisms and Methods, July 2018, Taylor & Francis

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Biosystems, July 2018, Elsevier

    Dr Andrey A. Toropov

  118. Blood Brain Barrier and Alzheimer’s Disease: Similarity and Dissimilarity of Molecular Alerts

    Article • Current Neuropharmacology, June 2018, Bentham Science Publishers

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Chemico-Biological Interactions, June 2018, Elsevier

    Dr Andrey A. Toropov

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

    Article • Chemical Physics Letters, June 2018, Elsevier

    Dr Andrey A. Toropov

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

    Article • Current Computer - Aided Drug Design, May 2018, Bentham Science Publishers

    Dr Andrey A. Toropov

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

    Article • Structural Chemistry, May 2018, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Saudi Journal of Biological Sciences, May 2018, Elsevier

    Dr Andrey A. Toropov

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

    Article • Nanomaterials, April 2018, MDPI AG

    Dr Andrey A. Toropov

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

    Article • Mini-Reviews in Medicinal Chemistry, February 2018, Bentham Science Publishers

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Current Drug Metabolism, February 2018, Bentham Science Publishers

    Dr Andrey A. Toropov

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

    Article • Computational Biology and Chemistry, February 2018, Elsevier

    Dr Andrey A. Toropov

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

    Article • Food and Chemical Toxicology, February 2018, Elsevier

    Dr Andrey A. Toropov

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

    Article • January 2018, Springer Science + Business Media

    Dr Andrey A. Toropov

  130. Mutagenicity, Anticancer activity, and Blood brain barrier: Similarity and dissimilarity of molecular alerts

    Article • Toxicology Mechanisms and Methods, December 2017, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Molecular Diversity, December 2017, Springer Science + Business Media

    Dr Andrey A. Toropov

  132. QSAR model for blood-brain barrier permeation

    Article • Journal of Pharmacological and Toxicological Methods, November 2017, Elsevier

    Dr Andrey A. Toropov

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

    Article • October 2017, Springer Science + Business Media

    Dr Alla P. Toropova, Dr Andrey A. Toropov

  134. Meet Our Editorial Board Member

    Article • Current Drug Discovery Technologies, October 2017, Bentham Science Publishers

    Dr Andrey A. Toropov

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

    Article • Medicinal Chemistry Research, August 2017, Springer Science + Business Media

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Structural Chemistry, July 2017, Springer Science + Business Media

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • EFSA Supporting Publications, July 2017, Wiley

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Environmental Toxicology and Pharmacology, July 2017, Elsevier

    Dr Andrey A. Toropov

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

    Article • Mutation Research/Genetic Toxicology and Environmental Mutagenesis, July 2017, Elsevier

    Dr Andrey A. Toropov

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

    Article • Talanta, June 2017, Elsevier

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Toxicology Letters, June 2017, Elsevier

    Dr Alla P. Toropova, Dr Andrey A. Toropov

  142. Utilization of the Monte Carlo method to build up QSAR models for hemolysis and cytotoxicity of antimicrobial peptides

    Article • Current Drug Discovery Technologies, May 2017, Bentham Science Publishers

    Dr Alla P. Toropova, Dr. Marco Gobbi, Dr Andrey A. Toropov

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

    Article • Ecotoxicology and Environmental Safety, May 2017, Elsevier

    Dr Andrey A. Toropov

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

    Article • The Science of The Total Environment, May 2017, Elsevier

    Dr Andrey A. Toropov

  145. Meet Our Editorial Board Member

    Article • Mini-Reviews in Medicinal Chemistry, April 2017, Bentham Science Publishers

    Dr Andrey A. Toropov

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

    Article • Journal of Theoretical Biology, March 2017, Elsevier

    Dr Andrey A. Toropov

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

    Article • Toxicology Letters, February 2017, Elsevier

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • SAR and QSAR in Environmental Research, January 2017, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • January 2017, Springer Science + Business Media

    Dr Andrey A. Toropov

  150. Contributors

    Article • January 2017, Elsevier

    Dr Andrey A. Toropov

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

    Article • January 2017, Elsevier

    Dr Andrey A. Toropov

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

    Article • Environmental Toxicology and Pharmacology, December 2016, Elsevier

    Dr Andrey A. Toropov

  153. Meet Our Editorial Board Member

    Article • Combinatorial Chemistry & High Throughput Screening, November 2016, Bentham Science Publishers

    Dr Andrey A. Toropov

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

    Article • Ecotoxicology and Environmental Safety, November 2016, Elsevier

    Dr Andrey A. Toropov

  155. Quantitative structure–activity relationship models for bee toxicity

    Article • Toxicological and Environmental Chemistry, October 2016, Taylor & Francis

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Combinatorial Chemistry & High Throughput Screening, September 2016, Bentham Science Publishers

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Chemical Physics Letters, September 2016, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  158. Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals toDaphnia magna

    Article • Environmental Toxicology and Chemistry, July 2016, Wiley

    Dr Alla P. Toropova, Dr Andrey A. Toropov

  159. QSPR Model for Dispersibility of Graphene in Various Solvents

    Article • Letters in Drug Design & Discovery, June 2016, Bentham Science Publishers

    Dr Alla P. Toropova, Dr Andrey A. Toropov

  160. Evolution of Optimal Descriptors

    Article • International Journal of Quantitative Structure-Property Relationships, June 2016, IGI Global

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • European Journal of Medicinal Chemistry, June 2016, Elsevier

    Dr Andrey A. Toropov

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

    Article • Materials Discovery, June 2016, Elsevier

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Toxicology Letters, May 2016, Elsevier

    Dr Andrey A. Toropov

  164. Towards predicting the solubility of CO2and N2in different polymers using a quasi-SMILES based QSPR approach

    Article • SAR and QSAR in Environmental Research, April 2016, Taylor & Francis

    Dr Andrey A. Toropov

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

    Article • Journal of Electroanalytical Chemistry, April 2016, Elsevier

    Dr Andrey A. Toropov

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

    Article • Environmental Toxicology and Pharmacology, March 2016, Elsevier

    Dr Andrey A. Toropov

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

    Article • Ecotoxicology and Environmental Safety, February 2016, Elsevier

    Dr Andrey A. Toropov

  168. QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO 2 nanoparticles

    Article • Chemosphere, February 2016, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • NanoImpact, January 2016, Elsevier

    Dr Diego Baderna, Dr Andrey A. Toropov

  170. QSAR Model for Cytotoxicity of Silica Nanoparticles on Human Embryonic Kidney Cells1

    Article • Materials Today Proceedings, January 2016, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Nanotoxicology and Nanomedicine, January 2016, IGI Global

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • January 2016, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Computational Biology and Chemistry, December 2015, Elsevier

    Dr Andrey A. Toropov

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

    Article • Chemosphere, November 2015, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • International Journal of Pharmaceutics, November 2015, Elsevier

    Dr Andrey A. Toropov

  176. Prediction of retention characteristics of heterocyclic compounds

    Article • Analytical and Bioanalytical Chemistry, October 2015, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Computers in Biology and Medicine, September 2015, Elsevier

    Dr Andrey A. Toropov

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

    Article • European Journal of Medicinal Chemistry, August 2015, Elsevier

    Dr Andrey A. Toropov

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

    Article • Structural Chemistry, July 2015, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Molecular Diversity, July 2015, Springer Science + Business Media

    Dr Andrey A. Toropov

  181. CORAL: Model for octanol/water partition coefficient

    Article • Fluid Phase Equilibria, July 2015, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Current Topics in Medicinal Chemistry, June 2015, Bentham Science Publishers

    Dr Alla P. Toropova, Dr Andrey A. Toropov

  183. Editorial (Thematic Issue: From Chemoinformatics to Nanoinformatics: New Tools for Drug Discovery and Nanoparticles Design in Medicinal Chemistry)

    Article • Current Topics in Medicinal Chemistry, June 2015, Bentham Science Publishers

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Journal of Polymer Research, June 2015, Springer Science + Business Media

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Food and Drug Analysis, June 2015, Elsevier

    Professor Bakhtiyor Rasulev, Dr Andrey A. Toropov

  186. The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application

    Article • Combinatorial Chemistry & High Throughput Screening, April 2015, Bentham Science Publishers

    Dr Alla P. Toropova, Dr Andrey A. Toropov

  187. Mutagenicity: QSAR - quasi-QSAR - nano-QSAR

    Article • Mini-Reviews in Medicinal Chemistry, April 2015, Bentham Science Publishers

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Molecular Diversity, April 2015, Springer Science + Business Media

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Chemosphere, April 2015, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Current Computer - Aided Drug Design, March 2015, Bentham Science Publishers

    Dr Alla P. Toropova, Dr Andrey A. Toropov

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

    Article • Bioorganic & Medicinal Chemistry, March 2015, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Ecotoxicology and Environmental Safety, February 2015, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov

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

    Article • SAR and QSAR in Environmental Research, January 2015, Taylor & Francis

    Dr Andrey A. Toropov

  194. QSPR studies on refractive indices of structurally heterogeneous polymers

    Article • Chemometrics and Intelligent Laboratory Systems, January 2015, Elsevier

    Dr Andrey A. Toropov

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

    Article • Environmental Science and Pollution Research, December 2014, Springer Science + Business Media

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  196. Monte Carlo Method-Based QSAR Modeling of Penicillins Binding to Human Serum Proteins

    Article • Archiv der Pharmazie, November 2014, Wiley

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Chemometrics and Intelligent Laboratory Systems, November 2014, Elsevier

    Professor Chanin Nantasenamat, Dr Andrey A. Toropov, Dr Alla P. Toropova

  198. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: The case of a group of ZnO and TiO2 nanoparticles

    Article • Ecotoxicology and Environmental Safety, October 2014, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov

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

    Article • Environmental Science and Pollution Research, September 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

  200. Discovery of Potential, Non-Toxic Influenza Virus Inhibitor by Computational Techniques

    Article • Molecular Informatics, July 2014, Wiley

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Medicinal Chemistry Research, July 2014, Springer Science + Business Media

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  202. AconitumandDelphiniumDiterpenoid Alkaloids of Local Anesthetic Activity: Comparative QSAR Analysis Based on GA-MLRA/PLS and Optimal Descriptors Approach

    Article • Journal of Environmental Science and Health Part C, July 2014, Taylor & Francis

    Professor Bakhtiyor Rasulev, Dr Andrey A. Toropov

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

    Article • Chemosphere, June 2014, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  204. QSAR Models for Anti-Malarial Activity of 4-Aminoquinolines

    Article • Current Computer - Aided Drug Design, May 2014, Bentham Science Publishers

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Chemometrics and Intelligent Laboratory Systems, May 2014, Elsevier

    Dr Andrey A. Toropov

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

    Article • European Journal of Medicinal Chemistry, April 2014, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Mathematical Chemistry, February 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov

  208. Comprehension of drug toxicity: Software and databases

    Article • Computers in Biology and Medicine, February 2014, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • European Journal of Pharmaceutical Sciences, February 2014, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  210. QSAR model for cytotoxicity of SiO2 nanoparticles on human lung fibroblasts

    Article • Journal of Nanoparticle Research, February 2014, Springer Science + Business Media

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  211. Monte Carlo Method Based QSAR Modeling of Coumarin Derivates as Potent HIV‐1 Integrase Inhibitors and Molecular Docking Studies of Selected 4‐phenyl Hydroxycoumarins

    Article • Acta Facultatis Medicae Naissensis, January 2014, De Gruyter

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Structural Chemistry, December 2013, Springer Science + Business Media

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  213. ChemInform Abstract: OCWLGI Descriptors: Theory and Praxis

    Article • ChemInform, November 2013, Wiley

    Dr Alla P. Toropova, Dr Andrey A. Toropov

  214. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO2 nanoparticles

    Article • Chemosphere, November 2013, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  215. In silico methods to predict drug toxicity

    Article • Current Opinion in Pharmacology, October 2013, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • European Journal of Medicinal Chemistry, September 2013, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Mathematical Chemistry, June 2013, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Structural Chemistry, June 2013, Springer Science + Business Media

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Chemosphere, June 2013, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

  220. OCWLGI Descriptors: Theory and Praxis

    Article • Current Computer - Aided Drug Design, June 2013, Bentham Science Publishers

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Mathematical Chemistry, April 2013, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Biochemical and Biophysical Research Communications, March 2013, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

  223. CORAL: Classification Model for Predictions of Anti-Sarcoma Activity

    Article • Current Topics in Medicinal Chemistry, March 2013, Bentham Science Publishers

    Dr Andrey A. Toropov

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

    Article • European Journal of Pharmaceutical Sciences, February 2013, Elsevier

    Dr Andrey A. Toropov

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

    Article • Chemosphere, January 2013, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Open Chemistry, January 2013, De Gruyter

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Structural Chemistry, December 2012, Springer Science + Business Media

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  228. SMILES-Based QSAR Models for the Calcium Channel-Antagonistic Effect of 1,4-Dihydropyridines

    Article • Archiv der Pharmazie, December 2012, Wiley

    Dr Andrey A. Toropov

  229. CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants

    Article • Molecular Informatics, November 2012, Wiley

    Dr Andrey A. Toropov

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

    Article • Chemosphere, November 2012, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

  231. CORAL: Models of toxicity of binary mixtures

    Article • Chemometrics and Intelligent Laboratory Systems, October 2012, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

  232. CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs

    Article • Current Drug Safety, September 2012, Bentham Science Publishers

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Chemometrics and Intelligent Laboratory Systems, August 2012, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

  234. Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents

    Article • Anti-Cancer Agents in Medicinal Chemistry, August 2012, Bentham Science Publishers

    Professor Jerzy Leszczynski, Dr Alla P. Toropova, Dr Andrey A. Toropov

  235. 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

    Article • Chemical Physics Letters, July 2012, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Chemical Physics Letters, June 2012, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Computational Chemistry, May 2012, Wiley

    Professor Bakhtiyor Rasulev, Dr Andrey A. Toropov

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

    Article • Structural Chemistry, April 2012, Springer Science + Business Media

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Structural Chemistry, April 2012, Springer Science + Business Media

    Professor Bakhtiyor Rasulev, Dr Andrey A. Toropov

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

    Article • Chemometrics and Intelligent Laboratory Systems, March 2012, Elsevier

    Dr Andrey A. Toropov

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

    Article • Chemical Biology & Drug Design, January 2012, Wiley

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Chemometrics and Intelligent Laboratory Systems, January 2012, Elsevier

    Dr Andrey A. Toropov

  243. Coral: QSAR models for acute toxicity in fathead minnow (Pimephales promelas)

    Article • Journal of Computational Chemistry, January 2012, Wiley

    Dr Andrey A. Toropov

  244. CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors

    Article • Open Chemistry, January 2012, De Gruyter

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  245. SMILES-based QSAR Approaches for Carcinogenicity and Anticancer Activity: Comparison of Correlation Weights for Identical SMILES Attributes

    Article • Anti-Cancer Agents in Medicinal Chemistry, December 2011, Bentham Science Publishers

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov

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

    Article • Chemometrics and Intelligent Laboratory Systems, November 2011, Elsevier

    Dr Andrey A. Toropov

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

    Article • Structural Chemistry, October 2011, Springer Science + Business Media

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Open Chemistry, October 2011, De Gruyter

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov

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

    Article • Journal of Computational Chemistry, June 2011, Wiley

    Dr Andrey A. Toropov, Prof Giuseppina Carla Gini

  250. coral Software: QSAR for Anticancer Agents

    Article • Chemical Biology & Drug Design, May 2011, Wiley

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • European Journal of Medicinal Chemistry, April 2011, Elsevier

    Dr Andrey A. Toropov

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

    Article • Chemical Biology & Drug Design, March 2011, Wiley

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  253. A first real nano-QSAR model to predict toxicity of metal oxide nanomaterials

    Article • Nature Nanotechnology, February 2011, Springer Science + Business Media

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Andrey A. Toropov

  254. Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors

    Article • Journal of Nanoparticle Research, February 2011, Springer Science + Business Media

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Andrey A. Toropov

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

    Article • Chemometrics and Intelligent Laboratory Systems, February 2011, Elsevier

    Dr Andrey A. Toropov

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

    Article • Open Chemistry, January 2011, De Gruyter

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  257. 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

    Article • Open Chemistry, January 2011, De Gruyter

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • European Journal of Medicinal Chemistry, September 2010, Elsevier

    Dr Andrey A. Toropov

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

    Article • European Journal of Medicinal Chemistry, September 2010, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Mathematical Chemistry, August 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • European Journal of Medicinal Chemistry, April 2010, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • European Journal of Medicinal Chemistry, April 2010, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  263. CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

    Article • Molecular Diversity, March 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Open Chemistry, January 2010, De Gruyter

    Dr Andrey A. Toropov

  265. QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors

    Article • Journal of Computational Chemistry, November 2009, Wiley

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Mathematical Chemistry, September 2009, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Molecular Diversity, August 2009, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Journal of Mathematical Chemistry, July 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

  269. Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions

    Article • International Journal of Molecular Sciences, July 2009, MDPI AG

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • European Journal of Medicinal Chemistry, June 2009, Elsevier

    Dr Andrey A. Toropov

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

    Article • Molecular Diversity, May 2009, Springer Science + Business Media

    Dr Andrey A. Toropov

  272. Simplified Molecular Input Line Entry System-Based Optimal Descriptors: Quantitative Structure-Activity Relationship Modeling Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons

    Article • Chemical Biology & Drug Design, May 2009, Wiley

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  273. Erratum

    Article • Chemical Biology & Drug Design, April 2009, Wiley

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  274. QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES-based Descriptors

    Article • Chemical Biology & Drug Design, March 2009, Wiley

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  275. QSAR modelling of carcinogenicity by balance of correlations

    Article • Molecular Diversity, February 2009, Springer Science + Business Media

    Dr Andrey A. Toropov

  276. Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents

    Article • Journal of Mathematical Chemistry, January 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Computational Chemistry, January 2009, Wiley

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Open Chemistry, January 2009, De Gruyter

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Mathematical Chemistry, November 2008, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Chemical Physics Letters, August 2008, Elsevier

    Dr Andrey A. Toropov

  281. QSAR modeling of acute toxicity by balance of correlations

    Article • Bioorganic & Medicinal Chemistry, June 2008, Elsevier

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Andrey A. Toropov

  282. Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents

    Article • Chemical Physics Letters, May 2008, Elsevier

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Andrey A. Toropov

  283. Multiple Linear Regression Analysis and Optimal Descriptors: Predicting the Cholesteryl Ester Transfer Protein Inhibition Activity

    Article • QSAR & Combinatorial Science, May 2008, Wiley

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Andrey A. Toropov

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

    Article • Bioorganic & Medicinal Chemistry, May 2008, Elsevier

    Dr Andrey A. Toropov

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

    Article • European Journal of Medicinal Chemistry, April 2008, Elsevier

    Dr Andrey A. Toropov

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

    Article • January 2008, Springer Science + Business Media

    Professor Bakhtiyor Rasulev, Dr Andrey A. Toropov

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

    Article • Materials Letters, October 2007, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov

  288. Additive SMILES based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents

    Article • Chemical Physics Letters, August 2007, Elsevier

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Andrey A. Toropov

  289. SMILES in QSPR/QSAR Modeling: Results and Perspectives

    Article • Current Drug Discovery Technologies, August 2007, Bentham Science Publishers

    Dr Andrey A. Toropov

  290. QSPR study on solubility of fullerene C60 in organic solvents using optimal descriptors calculated with SMILES

    Article • Chemical Physics Letters, June 2007, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov

  291. QSAR Modeling of Acute Toxicity for Nitrobenzene Derivatives Towards Rats: Comparative Analysis by MLRA and Optimal Descriptors

    Article • QSAR & Combinatorial Science, May 2007, Wiley

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Andrey A. Toropov

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

    Article • European Journal of Medicinal Chemistry, May 2007, Elsevier

    Dr Andrey A. Toropov

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

    Article • Computational Biology and Chemistry, April 2007, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov

  294. QSAR Modeling of PeripheralVersus Central Benzodiazepine Receptor Binding Affinity of 2-Phenylimidazo[1,2-a]pyridineacetamides using Optimal Descriptors Calculated with SMILES

    Article • QSAR & Combinatorial Science, April 2007, Wiley

    Dr Andrey A. Toropov

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

    Article • Computational Biology and Chemistry, February 2007, Elsevier

    Dr Andrey A. Toropov

  296. Characterization of chemical structures

    Article • January 2007, Elsevier

    Dr Andrey A. Toropov

  297. Results of DEMETRA models

    Article • January 2007, Elsevier

    Dr Andrey A. Toropov

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

    Article • Chemical Physics Letters, December 2006, Elsevier

    Professor Jerzy Leszczynski, Dr Andrey A. Toropov

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

    Article • Computational Biology and Chemistry, December 2006, Elsevier

    Dr Andrey A. Toropov

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

    Article • European Journal of Medicinal Chemistry, November 2006, Elsevier

    Dr Andrey A. Toropov

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

    Article • Chemical Physics Letters, September 2006, Elsevier

    Dr Andrey A. Toropov

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

    Article • Bioorganic & Medicinal Chemistry, June 2006, Elsevier

    Dr Andrey A. Toropov

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

    Article • Bioorganic & Medicinal Chemistry, April 2006, Elsevier

    Dr Andrey A. Toropov

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

    Article • Bioorganic & Medicinal Chemistry Letters, April 2006, Elsevier

    Dr Andrey A. Toropov

  305. QSPR-modeling of oligophenylene melting points

    Article • Journal of Structural Chemistry, March 2006, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Open Chemistry, January 2006, De Gruyter

    Dr Andrey A. Toropov

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

    Article • Bioorganic & Medicinal Chemistry, December 2005, Elsevier

    Dr Andrey A. Toropov

  308. QSPR Modeling of Gibbs Free Energy of Organic Compounds by Weighting of Nearest Neighboring Codes

    Article • Structural Chemistry, June 2005, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Modeling, January 2005, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Journal of the Serbian Chemical Society, January 2005, National Library of Serbia

    Dr Andrey A. Toropov

  311. 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

    Article • Molecules, December 2004, MDPI AG

    Dr Andrey A. Toropov

  312. Special Issue on Flexible Molecular Descriptors

    Article • Molecules, December 2004, MDPI AG

    Dr Andrey A. Toropov

  313. 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

    Article • Journal of Molecular Structure THEOCHEM, December 2004, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  314. QSPR Modeling of the Reactivity Parameters of Monomers in Radical Copolymerizations

    Article • Journal of Structural Chemistry, November 2004, Springer Science + Business Media

    Dr Andrey A. Toropov

  315. QSPR Modeling of Complex Stability by Correlation Weighing of the Topological and Chemical Invariants of Molecular Graphs

    Article • Russian Journal of Coordination Chemistry, September 2004, Springer Science + Business Media

    Dr Andrey A. Toropov

  316. QSAR Modeling ANTI-HIV-1 Activities by Optimization of Correlation Weights of Local Graph Invariants

    Article • Molecular Simulation, August 2004, Taylor & Francis

    Dr Andrey A. Toropov

  317. QSPR modeling of vitrification temperatures for polyarylene oxides

    Article • Journal of Structural Chemistry, July 2004, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, June 2004, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, May 2004, Elsevier

    Dr Andrey A. Toropov

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

    Article • ChemInform, April 2004, Wiley

    Dr Andrey A. Toropov

  321. QSPR MODELING OF ENTHALPIES OF FORMATION FROM ELEMENTS OF COORDINATION COMPOUNDS BY CORRELATION WEIGHTING OF NEAREST NEIGHBORING CODES

    Article • Journal of Theoretical and Computational Chemistry, March 2004, World Scientific Pub Co Pte Lt

    Dr Andrey A. Toropov

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

    Article • Chemical Physics Letters, January 2004, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Chemical Information and Computer Sciences, January 2004, American Chemical Society (ACS)

    Dr Andrey A. Toropov

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

    Article • Open Chemistry, January 2004, De Gruyter Open Sp. z o.o.

    Dr Andrey A. Toropov

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

    Article • Molecular Diversity, January 2004, Springer Science + Business Media

    Dr Andrey A. Toropov

  326. An Improved QSPR Modeling of Hydrocarbon Dipole Moments

    Article • The Scientific World JOURNAL, January 2004, Hindawi Publishing Corporation

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, November 2003, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Molecular Structure THEOCHEM, November 2003, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, October 2003, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

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

    Article • Journal of Molecular Structure THEOCHEM, October 2003, Elsevier

    Dr Andrey A. Toropov

  331. Prediction of Aquatic Toxicity: Use of Optimization of Correlation Weights of Local Graph Invariants

    Article • Journal of Chemical Information and Computer Sciences, March 2003, American Chemical Society (ACS)

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, March 2003, Elsevier

    Dr Andrey A. Toropov

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

    Article • Computers & Chemistry, June 2002, Elsevier

    Dr Andrey A. Toropov

  334. 3D and 4D molecular models derived from the ideal symmetry method: prediction of alkanes normal boiling points

    Article • Chemical Physics Letters, April 2002, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, April 2002, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, February 2002, Elsevier

    Dr Andrey A. Toropov, Dr Alla P. Toropova

  337. Article • Russian Journal of Coordination Chemistry, January 2002, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, September 2001, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, June 2001, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Modeling, June 2001, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, March 2001, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, March 2001, Elsevier

    Dr Andrey A. Toropov

  343. Article • Journal of Structural Chemistry, January 2001, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • Computers & Chemistry, July 2000, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Structure THEOCHEM, April 2000, Elsevier

    Dr Andrey A. Toropov

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

    Article • Journal of Molecular Modeling, March 1999, Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • IGI Global

    Professor Jerzy Leszczynski, Professor Bakhtiyor Rasulev, Dr Andrey A. Toropov

  348. An Effective Visualization and Analysis Method for Edge Measurement

    Article • Springer Science + Business Media

    Dr Andrey A. Toropov

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

    Article • IGI Global

    Professor Bakhtiyor Rasulev, Dr Andrey A. Toropov

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

    Article • IGI Global

    Dr Alla P. Toropova, Dr Andrey A. Toropov