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PUBLICATIONS

219 publications, including 6 books, 14 book chapters, 22 invited review articles, 152 research papers in peer-reviewed journals, 25 conference proceedings

Selected publications

  1. Bort, W.; Baskin, I.I.; Gimadiev, T.; Mukanov, A.; Nugmanov, R.; Sidorov, P.; Marcou, G.; Horvath, D.; Klimchuk, O.; Madzhidov, T.; Varnek, A. Discovery of novel chemical reactions by deep generative recurrent neural network. Scientific Reports, 2021, Vol. 11, No. 1, 3178. [link]

  2. Baskin, I.I. The power of deep learning to ligand-based novel drug discovery. Expert Opinion on Drug Discovery, 2020, Vol. 15, No. 7, pp. 755-764. [link]

  3. Muratov, E.N.; Bajorath, J.; Sheridan, R.P.; Tetko, I.V.; Filimonov, D.; Poroikov, V.; Oprea, T.I.; Baskin, I.I.; et al. QSAR without borders. Chemical Society Reviews, 2020, Vol. 49, No. 11, pp. 3525-3564. [link]

  4. Baskin, I.I.; Zhokhova, N.I. Continuous molecular fields and the concept of molecular co-fields in structure-activity studies. Future Medicinal Chemistry, 2019, Vol. 11, No. 20, pp. 2701-2713. [link]

  5. Baskin, I.I.; Madzhidov, T.I.; Antipin, I.S.; Varnek, A. Artificial Intelligence in Synthetic Chemistry: Achievements and Perspectives. Russian Chemical Reviews, 2017, Vol. 86, No. 11, pp. 1127-1156. [link]

  6. Zhokhova, N.I.; Baskin, I.I. Energy-Based Neural Networks as a Tool for Harmony-Based Virtual Screening. Molecular Informatics, 2017, Vol. 36, No. 11, 1700054. [link]

  7. Baskin, I.I.; Solov’ev, V.P.; Bagatur’yants, A.A.; Varnek, A. Predictive cartography of metal binders using generative topographic mapping. Journal of Computer-Aided Molecular Design, 2017, Vol. 31, No. 8, pp. 701-714. [link]

  8. Baskin, I.I.; Winkler, D.; Tetko, I.V. A renaissance of neural networks in drug discovery. Expert Opinion on Drug Discovery, 2016, Vol. 11, No. 8, pp. 785-795. [link]

  9. Sitnikov, G.V.; Zhokhova, N.I.; Ustynyuk, Yu.A.; Varnek, A., Baskin, I.I. Continuous Indicator Fields – A Novel Universal Type of Molecular Fields. Journal of Computer-Aided Molecular Design, 2015, Vol. 29, No. 3, pp. 233-247. [link]

  10. Cherkasov, A; Muratov, E.N.; Fourches, D.; Varnek, A.; Baskin, I.I.; et al QSAR modeling: Where have you been? where are you going to? Journal of Medicinal Chemistry, 2014, Vol. 57, No. 12, pp. 4977-5010. [link]

  11. Baskin, I.I.; Zhokhova, N.I. The continuous molecular fields approach to building 3D-QSAR models. Journal of Computer-Aided Molecular Design, 2013, Vol. 27, No. 5, pp. 427-442. [link]

  12. Varnek, A.; Baskin, I. Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis? Journal of Chemical Information and Modeling, 2012, Vol. 52, No. 6, pp. 1413-1437. [link]

  13. Kireeva, N.; Baskin, I.I.; Gaspar, H.A.;  Horvath, D.; Marcou, G.; Varnek, A. Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison. Molecular Informatics, 2012,  Vol. 31, pp. 301-312. [link]

  14. Varnek, A.; Baskin, I. Chemoinformatics as a Theoretical Chemistry Discipline. Molecular Informatics, 2011, Vol. 30, pp. 20-32. [link]

  15. Baskin, I.; Kireeva, N.; Varnek, A. The One-Class Classification Approach to Data Description and to Models Applicability Domain. Molecular Informatics, 2010, Vol. 29, Iss. 8-9, pp. 581-587. [link]

  16. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular simulation of receptors of physiologically active compounds for purposes of medical chemistry. Russian Chemical Reviews, 2009, Vol. 78, No. 6, pp. 495-511. [link]

  17. Ivanov, A.A.; Baskin, I.I.; Palyulin, V.A.; Piccagli, L.; Baraldi, P.G.; Zefirov, N.S. Molecular modeling and molecular dynamics simulation of the human A2B adenosine receptor. The study of the possible binding modes of the A2B receptor antagonists. Journal of Medicinal Chemistry, 2005, Vol. 48, No. 22, pp. 6813-6820. [link]

  18. Baskin, I.I.; Tikhonova, I.G.; Palyulin, V.A.; Zefirov, N.S. Selectivity Fields. Comparative Molecular Field Analysis (CoMFA) of the Glycine/NMDA and AMPA Receptors. Journal of Medicinal Chemistry, 2003, Vol. 46, No. 19, pp. 4063-4069. [link]

  19. Baskin, I.I.; Ait, A.O.; Halberstam, N.M.; Palyulin, V.A.; Zefirov, N.S. An Approach to the Interpretation of Backpropagation Neural Network Models in QSAR studies. SAR and QSAR in Environmental Research, 2002, No. 1, pp. 35-41. [link]

  20. Baskin, I.I.; Halberstam, N.M.; Mukhina, T.V.; Palyulin, V.A.; Zefirov, N.S. The Learned Symmetry Concept in Revealing Quantitative Structure-Activity Relationships with Artificial Neural Networks. SAR and QSAR in Environmental Research, 2001, Vol. 12, pp. 401-416. [link]

  21. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. A Neural Device for Searching Direct Correlations between Structures and Properties of Organic Compounds. Journal of Chemical Informatics and Computer Sciences, 1997, Vol. 37, No. 4, pp. 715-721. [link]

Books

  1. Madzhidov, T.I.; Baskin, I.I.; Varnek, A.A. Introduction to Chemoinformatics: Textbook. Part 6. Chemical Space and Virtual Screening. – Kazan Publishing, 2019 – 240 p. – ISBN 978-5-00130-174-5 (Russ.)

  2. Baskin, I.I.; Madzhidov, T.I.; Varnek, A.A. Introduction to Chemoinformatics: Textbook. Part 5. Informatics of Chemical Reactions. – Kazan Publishing, 2017 – 224 p. - ISBN 978-5-00019-907-7 (Russ.)

  3. Baskin, I.I.; Madzhidov, T.I.; Varnek, A.A. Introduction to Chemoinformatics: Textbook. Part 4. Machine Learning Methods. – Kazan Publishing, 2016 – 330 p. - ISBN 978-5-00019-695-3 (Russ.)

  4. Baskin, I.I.; Madzhidov, T.I.; Varnek, A.A. Introduction to Chemoinformatics: Textbook. Part 3. Structure-Property Modeling. – Kazan Publishing, 2015 – 304 p. - ISBN 978-5-00019-442-3 (Russ.)

  5. Madzhidov, T.I.; Baskin, I.I.; Varnek, A.A. Introduction to Chemoinformatics: Textbook. Part 2. Chemical Databases. – Kazan Publishing, 2015 – 188 p. – ISBN 978-5-00019-429-4 (Russ.)

  6. Madzhidov, T.I.; Baskin, I.I.; Antipin, I.S.; Varnek, A.A. Introduction to Chemoinformatics: Textbook. Part 1. Computer Representation of Chemical Structures. - Kazan Publishing –2013 – 174 p. – ISBN 978-5-00019-131-6 (Russ.)

Book chapters
Books

  1. Baskin I.I., Marcou G., Horvath D., Varnek A. Chapter 10. Cross-Validation and the Variable Selection Bias. In: Tutorials in Chemoinformatics. First Edition. Edited by Alexandre Varnek. John Wiley & Sons Ltd. United Kingdom, 2017, pp. 163-173. [link]

  2. Baskin I.I., Marcou G., Horvath D., Varnek A. Chapter 11. Classification Models. In: Tutorials in Chemoinformatics. First Edition. Edited by Alexandre Varnek. John Wiley & Sons Ltd. United Kingdom, 2017, pp. 175-192. [link]

  3. Baskin I.I., Marcou G., Horvath D., Varnek A. Chapter 12. Regression Models. In: Tutorials in Chemoinformatics. First Edition. Edited by Alexandre Varnek. John Wiley & Sons Ltd. United Kingdom, 2017, pp. 193-208. [link]

  4. Baskin I.I., Marcou G., Horvath D., Varnek A. Chapter 13. Benchmarking Machine Learning Methods. In: Tutorials in Chemoinformatics. First Edition. Edited by Alexandre Varnek. John Wiley & Sons Ltd. United Kingdom, 2017, pp. 209-222. [link]

  5. Baskin I.I., Marcou G., Horvath D., Varnek A. Chapter 15. Bagging and Boosting in Classification Models. In: Tutorials in Chemoinformatics. First Edition. Edited by Alexandre Varnek. John Wiley & Sons Ltd. United Kingdom, 2017, pp. 243-247. [link]

  6. Baskin I.I., Marcou G., Horvath D., Varnek A. Chapter 16. Bagging and Boosting in Regression Models. In: Tutorials in Chemoinformatics. First Edition. Edited by Alexandre Varnek. John Wiley & Sons Ltd. United Kingdom, 2017, pp. 249-255. [link]

  7. Baskin I.I., Marcou G., Horvath D., Varnek A. Chapter 17. Instability of Interpretable Rules. In: Tutorials in Chemoinformatics. First Edition. Edited by Alexandre Varnek. John Wiley & Sons Ltd. United Kingdom, 2017, pp. 257-261. [link]

  8. Baskin I.I., Marcou G., Horvath D., Varnek A. Chapter 18. Random Subspaces and Random Forest. In: Tutorials in Chemoinformatics. First Edition. Edited by Alexandre Varnek. John Wiley & Sons Ltd. United Kingdom, 2017, pp. 263-269. [link]

  9. Baskin I.I., Marcou G., Horvath D., Varnek A. Chapter 19. Stacking. In: Tutorials in Chemoinformatics. First Edition. Edited by Alexandre Varnek. John Wiley & Sons Ltd. United Kingdom, 2017, pp. 271-278. [link]

  10. Gaspar H.A., Baskin I.I., Varnek A. Chapter 12. Visualization of a Multidimensional Descriptor Space. In: Frontiers in Molecular Design and Chemical Information Sciences – Herman Skolnik Award Symposium 2015: Jürgen Bajorath, Vol. 1222 of ACS Symposium Series, 2016, pp. 243-267. [link]

  11. Gaspar H.A., Sidorov P., Horvath D., Baskin I.I., Marcou G., Varnek A. Chapter 11. Generative Topographic Mapping to Chemical Space Analysis. In: Frontiers in Molecular Design and Chemical Information Sciences – Herman Skolnik Award Symposium 2015: Jürgen Bajorath, Vol. 1222 of ACS Symposium Series, 2016, pp. 211-241. [link]

  12. Baskin I.I., Zhokhova N.I. Chapter 13. Continuous molecular fields approach applied to structure-activity modelling. In: Application of Computational Techniques in Pharmacy and Medicine (L. Gorb, V. Kuz'min, E. Muratov, eds.), Vol. 17 of Challenges and Advances in Computational Chemistry and Physics, Springer, 2014, pp. 433–459. [link]

  13. Marcou G., Baskin, I.I. Chapter 8. Using Chemoinformatics Tools from R. In: Data Mining in Drug Discovery / R.D. Hoffmann, A. Gohier, P. Pospisil, Eds., Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, Germany, 2013, pp. 177-207. [link]

  14. Skvortsova, M.I.; Baskin, I.I.; Palyulin, V.A.; Slovokhotova, O.L.; Zefirov, N.S. Structural design inverse problems for topological indices in QSAR/QSPR studies. AIP Conference Proceedings, 1995, Vol. 330, pp. 486-499. [link]

Invited reviews

  1. Baskin, I.I. Practical constraints with machine learning in drug discovery. Expert Opinion on Drug Discovery, 2021. [link]

  2. Muratov, E.N.; Bajorath, J.; Sheridan, R.P.; Tetko, I.V.; Filimonov, D.; Poroikov, V.; Oprea, T.I.; Baskin, I.I.; Varnek, A.; Roitberg, A.; Isayev, O.; Curtalolo, S.; Fourches, D.; Cohen, Y.; Aspuru-Guzik, A.; Winkler, D.A.; Agrafiotis, D.; Cherkasov, A.; Tropsha, A. QSAR without borders. Chemical Society Reviews, 2020, Vol. 49, No. 11, pp. 3525-3564. [link]

  3. Baskin, I.I. The power of deep learning to ligand-based novel drug discovery. Expert Opinion on Drug Discovery, 2020, Vol. 15, No. 7, pp. 755-764. [link]

  4. Varnek, A.; Baskin, I.I. Modern Trends in Chemical Reaction Mining. In: Reference Module in Biomedical Science, Elsevier, 2020. [link]

  5. Baskin, I.I. Meet Our Editorial Board Member. Current Drug Discovery Technologies, 2020, Vol. 17, No. 5, pp. 563-564. [link]

  6. Baskin, I.I. Is one-shot learning a viable option in drug discovery? Expert Opinion in Drug Discovery, 2019, Vol. 14, No. 7, pp. 601-603. [link]

  7. Baskin I.I. Chapter 5. Machine Learning Methods in Computational Toxicology. In: Computational Toxicology: Methods and Protocols (Orazio N., ed.), Humana Press, a part of Springer Science + Business Media, 2018, Vol. 1800 of the series Methods in Molecular Biology, pp. 119-139. [link]

  8. Baskin, I.I.; Madzhidov, T.I.; Antipin, I.S.; Varnek, A. Artificial Intelligence in Synthetic Chemistry: Achievements and Perspectives. Russian Chemical Reviews, 2017, Vol. 86, No. 11, pp. 1127-1156. [link]

  9. Ratkova, E.L.; Abramov, Yu.A.; Baskin, I.I.; Livingstone, D.J.; Fedorov, M.V.; Tetko, I.V. Empirical and Physics-Based Calculations of Physical-Chemical Properties. In: Comprehensive Medicinal Chemistry III, Elsevier, Oxford, 2017, pp. 393-428. [link]

  10. Baskin, I.I.; Winkler, D.; Tetko, I.V. A renaissance of neural networks in drug discovery. Expert Opinion on Drug Discovery, 2016, Vol. 11, No. 8, pp. 785-795. [link]

  11. Cherkasov, A; Muratov, E.N.; Fourches, D.; Varnek, A.; Baskin, I.I.; Cronin, M.; Dearden, J.C.; Gramatica, P.; Martin, Y.C.; Todeschini, R.; Consonni, V.; Kuz’min, V.E.; Cramer, R.D.; Benigni, R.; Yang, C.; Rathman, J.F.; Terfloth, L.; Gasteiger, J.; Richard, A.M.; Tropsha, A. QSAR modeling: Where have you been? where are you going to? Journal of Medicinal Chemistry, 2014, Vol. 57, No. 12, pp. 4977-5010. [link]

  12. Baskin I.I., Varnek A. Building a chemical space based on fragment descriptors. In: Advances in Combinatorial Chemistry & High Throughput Screening (Chaguturu R. ed.), Bentham Science Publishers, 2013, Vol. 1, pp. 36–59. [link]

  13. Varnek, A.; Baskin, I. Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis? . Journal of Chemical Information and Modeling, 2012, Vol. 52, No. 6, pp. 1413-1437. [link]

  14. Baskin I.I. Chapter 9. Formal-Logical Approach of N.S. Zefirov and S.S. Tratch to Organic Reactions and Its Application to Solving Problems in Organic Chemistry // In: Organic Chemistry in Publications of N.S. Zefirov. Collection of Reviews / Zlotsky S.S., Proskurnina M.V., Eds. - GILEM: Ufa – 2012. - P. 219-238 (Russ.).

  15. Varnek, A.; Baskin, I. Chemoinformatics as a Theoretical Chemistry Discipline. Molecular. Informatics, 2011, Vol. 30, pp. 20-32. [link]

  16. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular simulation of receptors of physiologically active compounds for purposes of medical chemistry. Russian Chemical Reviews, 2009, Vol. 78, No. 6, pp. 495-511. [link]

  17. Baskin I.I., Varnek A. Chapter 1. Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening. In: Chemoinformatics Approaches to Virtual Screening (Varnek A., Tropsha A., eds.), RCS Publishing, 2008, pp. 1-43. [link]

  18. Baskin, I.; Varnek A. Building a chemical space based on fragment descriptors. Comb. Chem. High Throughput Screening, 2008, Vol. 11, No. 8, pp. 661-668. [link]

  19. Baskin I.I., Palyulin V.A., Zefirov N.S. Chapter 8. Neural Networks in Building QSAR Models. In: Artificial Neural Networks: Methods and Protocols (Livingstone D.S., ed.), Humana Press, a part of Springer Science + Business Media, 2008, Vol. 458 of the series Methods in Molecular Biology, pp. 139-160. [link]

  20. Baskin, I.I.; Palyulin, V.A. Zefirov, N.S. Multilayered perceptrons in QSPR studies of organic compounds. Russian Chemical Journal, 2006, V. 50, pp. 86-96 (Russ.).

  21. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Application of artificial neural networks for predicting properties of chemical compounds. Neurocomputer, 2005, No. 1-2, pp. 98-101 (Russ.).

  22. Halberstam, N.M.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Neural Networks as a Method of Revealing Structure-Property Relationships for Organic Compounds. Russian Chemical Reviews, 2003, Vol.72, No.7, pp.629-649. [link]

Research articles in peer-reviewed journals

  1. Bort, W.; Baskin, I.I.; Gimadiev, T.; Mukanov, A.; Nugmanov, R.; Sidorov, P.; Marcou, G.; Horvath, D.; Klimchuk, O.; Madzhidov, T.; Varnek, A. Discovery of novel chemical reactions by deep generative recurrent neural network. Scientific Reports, 2021, Vol. 11, No. 1, 3178. [link]

  2. Rakhimbekova, A.; Akhmetshin, T.N.; Minibaeva, G.I.; Nugmanov, R.I.; Gimadiev, T.R.; Madzhidov, T.I.; Baskin, I.I.; Varnek A. Cross-validation strategies in QSPR modelling of chemical reactions. SAR and QSAR in Environmental Research, 2021. [link]

  3. Rakhimbekova, A.; Madzhidov, T.I.; Nugmanov, R.I.; Gimadiev, T.R.; Baskin, I.I.; Varnek, A. Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions. International Journal of Molecular Sciences, 2020, Vol. 21, 5542. [link]

  4. Baskin, I.I.; Lozano, S.; Durot, M.; Marcou, G.; Horvath, D.; Varnek, A. Autoignition temperature: comprehensive data analysis and predictive models. SAR and QSAR in Environmental Research, 2020, Vol. 31, No. 8, pp. 597-613. [link]

  5. Lin, A.; Baskin, I.I., Horvath, D.; Beck, B.; Varnek, A. Parallel Generative Topographic Mapping: an Efficient Approach for Big Data Handling. Molecular Informatics, 2020, Vol. 39, 2000009. [link]

  6. Shibayama, S.; Marcou, G.; Horvath, D.; Baskin, I.I.; Funatsu, K.; Varnek, A. Application of the mol2vec Technology to Large-size Data Visualization and Analysis. Molecular Informatics, 2020, Vol. 39, No. 6, 1900170. [link]

  7. Zankov, D.V.; Madzhidov, T.I.; Rakhimbekova, A.; Gimadiev, T.; Nugmanov, R.I.; Kazymova, M.; Baskin, I.I.; Varnek, A. Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules. Journal of Chemical Information and Modeling, 2019, Vol. 59, No. 11, pp. 4569-4576. [link]

  8. Baskin, I.I.; Zhokhova, N.I. Continuous molecular fields and the concept of molecular co-fields in structure-activity studies. Future Medicinal Chemistry, 2019, Vol. 11, No. 20, pp. 2701-2713. [link]

  9. Sattarov, B.; Baskin, I.I.; Horvath, D.; Marcou, G.; Bjerrum, E.J.; Varnek, A. De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. Journal of Chemical Information and Modeling, 2019, Vol. 59, No. 3, pp. 1182-1196. [link]

  10. Glavatskikh, M.; Madzhidov, T.; Baskin, I. I.; Horvath, D.; Nugmanov, R.; Gimadiev, T.; Marcou, G.; Varnek, A. Visualization and Analysis of Complex Reaction Data: the Case of Tautomeric Equilibria. Molecular Informatics, 2018, Vol. 37, Nos. 9-10, 1800056. [link]

  11. Gimadiev, T.R.; Madzhidov, T.I.; Nugmanov, R.I.; Baskin, I.I.; Antipin, I.S.; Varnek, A. Assessment of tautomer distribution using the condensed reaction graph approach. Journal of Computer-Aided Molecular Design, 2018, Vol. 32, No. 3, pp. 401-414. [link]

  12. Zankov, D.V.; Madzhidov, T.I.; Sattarov, B.B.; Gimadiev, T.R.; Nugmanov, R.I.; Baskin, I.I.; Varnek, A.A. Cooperative statistical models for assessment of equilibrium constants and acidity of tautomers. Butlerov Communications, 2018, Vol. 56, No. 10, pp. 26-37. (Russ.)

  13. Khayrullina, A.I.; Madzhidov, T.I.; Nugmanov, R.I.; Afonina, V.A.; Baskin, I.I.; Varnek, A.A. Approach to creating atom-to-atom mapping using Naïve Bayes classifier. Proceedings of Kazan University, 2018, Vol. 160, No. 2, pp. 200-213. (Russ.)

  14. Madzhidov, T.I.; Gimadiev, T.R.; Malakhova, D.A.; Nugmanov, R.I.; Baskin, I.I.; Antipin, I.S.; Varnek, A.A. Structure-reactivity relationship in Diels-Alder reactions obtained using the condensed reaction graph approach. Journal of Structural Chemistry, 2017, Vol. 58, No. 4, pp. 650-656. [link]

  15. Baskin, I.I.; Solov’ev, V.P.; Bagatur’yants, A.A.; Varnek, A. Predictive cartography of metal binders using generative topographic mapping. Journal of Computer-Aided Molecular Design, 2017, Vol. 31, No. 8, pp. 701-714. [link]

  16. Zhokhova, N.I.; Baskin, I.I. Energy-Based Neural Networks as a Tool for Harmony-Based Virtual Screening. Molecular Informatics, 2017, Vol. 36, No. 11, 1700054. [link]

  17. Horvath, D.; Baskin, I.; Marcou, G.; Varnek, A. Generative Topographic Mapping of Conformational Space. Molecular Informatics, 2017, Vol. 36, No. 10, 1700036. [link]

  18. Madzhidov, T.I.; Baskin, I.I.; Antipin, I.S.; Varnek, A.A. Introduction to Chemoinformatics (A Series of Textbooks). International Journal of Experimental Education, 2016, No. 10, pp. 198-200 (Russ.).

  19. Gaspar, H.A.; Baskin, I.I.; Marcou, G.; Horvath, D.; Varnek, A. Stargate GTM: Bridging Descriptor and Activity Spaces. Journal of Chemical Information and Modeling, 2015, Vol. 55, No. 11, pp. 2403-2410. [link]

  20. Gaspar, H.A.; Baskin, I.I.; Marcou, G.; Horvath, D.; Varnek, A. GTM-Based QSAR Models and Their Applicability Domains. Molecular Informatics, 2015, Vol. 34, No. 6-7, pp. 348-356. [link]

  21. Gaspar, H.A.; Baskin, I.I.; Marcou, G.; Horvath, D.; Varnek, A. Chemical Data Visualization and Analysis with Incremental GTM: Big Data Challenge. Journal of Chemical Information and Modeling, 2015, Vol. 55, No. 1, pp. 84-94. [link]

  22. Sitnikov, G.V.; Zhokhova, N.I.; Ustynyuk, Yu.A.; Varnek, A., Baskin, I.I. Continuous Indicator Fields – A Novel Universal Type of Molecular Fields. Journal of Computer-Aided Molecular Design, 2015, Vol. 29, No. 3, pp. 233-247. [link]

  23. Nugmanov, R.I.; Madzhidov, T.I.; Khaliullina, G.R.; Baskin, I.I.; Antipin, I.S.; Varnek, A.A. Development of "Structure-Property" Models in Nucleophilic Substitution Reactions Involving Azides. Journal of Structural Chemistry, 2014, Vol. 55, No. 6, pp. 1026-1032. [link]

  24. Madzhidov, T.; Polishchuk, P.; Nugmanov, R.; Bodrov, A.; Lin, A.; Baskin, I.; Varnek, A.; Antipin, I. Structure-reactivity relationships in terms of the condensed graphs of reactions. Russian Journal of Organic Chemistry, 2014, Vol. 50, No. 4, pp. 459–463. [link]

  25. Ruggiu, F.; Gizzi, P.; Galzi, J.L.; Hibert, M.; Haiech, J.; Baskin, I.I.; Horvath, D.; Marcou, G.; Varnek, A. Quantitative Structure-Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Control. Analytical Chemistry, 2014, Vol. 86, No. 5, pp. 2510–2520. [link]

  26. Baskin, I.I.; Zhokhova, N.I. The continuous molecular fields approach to building 3D-QSAR models. Journal of Computer-Aided Molecular Design, 2013, Vol. 27, No. 5, pp. 427-442. [link]

  27. Chupakhin, V.; Marcou, G.; Baskin, I.; Varnek, A.; Rognan, D. Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints. Journal of Chemical Information and Modeling, 2013, Vol. 53, No. 4, pp. 763-772. [link]

  28. Kondratovich, E.; Baskin, I.I.; Varnek, A. Transductive Support Vector Machines: Promising Approach to Model Small and Unbalanced Datasets. Molecular Informatics, 2013, Vol. 32, No. 3, pp. 261-266. [link]

  29. Makhaeva, G.F.; Radchenko, E.V.; Baskin, I.I.; Richardson, R.J.; Zefirov, N.S. Combined QSAR studies of inhibitor properties of O-phosphorylated oximes toward serine esterases involved in neurotoxicity, drug metabolism and Alzheimer’s disease. SAR and QSAR in Environmental Research, 2012, Vol. 23, Nos. 7-8, pp. 627-647. [link]

  30. Kireeva, N.; Baskin, I.I.; Gaspar, H.A.;  Horvath, D.; Marcou, G.; Varnek, A. Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison. Molecular Informatics, 2012,  Vol. 31, pp. 301-312. [link]

  31. Karpov, P.V.; Baskin, I.I.; Zhokhova, N.I.; Nawrozkij, M.B.; Zefirov, A.N.; Yablokov, A.S.; Novakov, I.A.; Zefirov, N.S. One-Class Approach: Models for Virtual Screening of Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Based on the Concept of Continuous Molecular Fields. Russian Chemical Bulletin, International Edition, 2011, Vol. 60, No. 11, pp. 2418-2424. [link]

  32. Kravtsov, A.A.; Karpov, P.V.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Prediction of the Preferable Mechanism of Nucleophilic Substitution at Saturated Carbon Atom and Prognosis of SN1 Rate Constants by Means of QSPR. Doklady Chemistry, 2011, Vol. 441, Part 1, pp. 314-317. [link]

  33. Kravtsov, A.A.; Karpov, P.V.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Prediction of Rate Constants of SN2 Reactions by the Multicomponent QSPR Method. Doklady Chemistry, 2011, Vol. 440, Part 2, pp. 299-301. [link]

  34. Karpov, P.V.; Osolodkin, D.I.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. One-class classification as a novel method of ligand-based virtual screening: the case of glycogen synthase kinase 3β inhibitors. Bioorganic & Medicinal Chemistry Letters, 2011, Vol. 21, pp. 6728-6731. [link]

  35. Karpov, P.V.; Baskin, I.I.; Zhokhova, N.I.; Zefirov, N.S. Method of Continuous Molecular Fields in the One-Class Classification Task. Doklady Chemistry, 2011, Vol. 440, Part 2, pp. 263-265. [link]

  36. Sushko, I.; Novotarskyi, S.; Koerner, R.; Pandey, A. K.; Rupp, M.; Teetz, W.; Brandmaier, S.; Abdelaziz, A.; Prokopenko, V. V.; Tanchuk, V. Y.; Todeschini, R.; Varnek, A.; Marcou, G.; Ertl, P.; Potemkin, V.; Grishina, M.; Gasteiger, J.; Schwab, C.; Baskin, I. I.; Palyulin, V. A.; Radchenko, E. V.; Welsh, W. J.; Kholodovych, V.; Chekmarev, D.; Cherkasov, A.; Aires-De-Sousa, J.; Zhang, Q. Y.; Bender, A.; Nigsch, F.; Patiny, L.; Williams, A.; Tkachenko, V.; Tetko, I. V., Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information. Journal of Computer-Aided Molecular Design, 2011, Vol. 25, No. 6, pp. 533-554. [link]

  37. Zefirova, O.N.; Nurieva, E.V.; Shishov, D.V.; Baskin, I.I.; Fuchs, F.; Lemcke, H.; Schroeder, F.; Weiss, D.G.; Zefirov, N.S.; Kuznetsov, S.A. Synthesis and SAR requirements of adamantane-colchicine conjugates with both microtubule depolymerizing and tubulin clustering activities. Bioorganic & Medicinal Chemistry, 2011, Vol. 19, Iss. 18, pp. 5529-5538. [link]

  38. Karpov, P.V.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Virtual Screening Based on One-Class Classification. Doklady Chemistry, 2011, Vol. 437, Part 2, pp. 107-111. [link]

  39. Nurieva, E.V.; Semenova, I.S.; Nuriev, V.N.; Shishov, D.V.; Baskin, I.I.; Zefirova, O.N.; Zefirov, N.S. Diels-Alder reaction as a synthetic approach to bicyclo[3.3.1]nonane colchicine analogs. Russian Journal of Organic Chemistry, 2010, Vol. 46, No. 12, pp. 1892-1895. [link]

  40. Sushko, I.; Novotarskyi, S.; Körner, R.; Pandey, A. K.; Cherkasov, A.; Li, J.; Gramatica, P.; Hansen, K.; Schroeter, T.; Müller, K. R.; Xi, L.; Liu, H.; Yao, X.; Öberg, T.; Hormozdiari, F.; Dao, P.; Sahinalp, C.; Todeschini, R.; Polishchuk, P.; Artemenko, A.; Kuz'Min, V.; Martin, T. M.; Young, D. M.; Fourches, D.; Muratov, E.; Tropsha, A.; Baskin, I.; Horvath, D.; Marcou, G.; Muller, C.; Varnek, A.; Prokopenko, V. V.; Tetko, I. V., Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set. Journal of Chemical Information and Modeling. 2010, Vol. 50, No.12, pp. 2094-2111. [link]

  41. Baskin, I.; Kireeva, N.; Varnek, A. The One-Class Classification Approach to Data Description and to Models Applicability Domain. Molecular Informatics, 2010, Vol. 29, Iss. 8-9, pp. 581-587. [link]

  42. Makhaeva, G.F.; Aksinenko, A.Y.; Sokolov, V.B.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S.; Hein, N.D.; Kampf, J.W.; Wijeyesakere, S.J.; Richardson, R.J. Kinetics and mechanism of inhibition of serine esterases by fluorinated aminophosphonates. Chemico-Biological Interactions, 2010, Vol. 187, Iss. 1-3, pp. 177-184. [link]

  43. Kurilo, M.N.; Karpov, P.V.; Baskin, I.I.; Palyulin, V.A.; Zefirov. N.S. Neural network modeling of substituent constants on the basis of fragmental descriptors. Doklady Chemistry, 2010, Vol. 431, Part 1, pp. 85-88. [link]

  44. Zhokhova, N.I.; Baskin, I.I.; Zefirov, A.N.; Palyulin, V.A.; Zefirov, N.S. Pseudofragmental Descriptors Based on Combinations of Atomic Properties for Prediction of Physical Properties of Polymers in Quantitative Structure-Property Relationship Studies. Doklady Chemistry, 2010, Vol. 430, Nos. 4-6, pp. 39-42. [link]

  45. Lanin, S.N.; Palyulin, V.A.; Baskin, I.I. Calculation of Adiabatic Burning Temperatures of Alkanes C2-C11 – the Components of Mineral Oils by the Method of Artificial Neural Networks. Pozhari inchrezvichaunie situatsii: predotvraschenie, likvidatsia, 2009, No. 3, pp. 20-27 (Russ.).

  46. Zhokhova, N.I.; Baskin, I.I.; Bakhronov, D.K.; Palyulin, V.A.; Zefirov, N.S. Method of Continuous Molecular Fields in the Search for Quantitative Structure-Activity Relationships. Doklady Chemistry, 2009, Vol. 429, Part 1, pp. 273-276. [link]

  47. Kondratovich, E.P.; Zhokhova, N.I.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Fragmental descriptors in (Q)SAR: prediction of the assignment of organic compounds to pharmacological groups using the support vector machine approach. Russian Chemical Bulletin, International Edition, 2009, Vol. 58, No. 4, pp. 657-662. [link]

  48. Baskin, I.I.; Zhokhova, N.I.; Palyulin, V.A.; Zefirov, A.N.; Zefirov, N.S. Multilevel Approach to the Prediction of Properties of Organic Compounds in the Framework of the QSAR/QSPR Methodology. Doklady Chemistry, 2009, Vol. 427, Part 1, pp. 172-175. [link]

  49. Varnek, A.; Gaudin, C.; Marcou, G.; Baskin, I., Pandey, A.K.; Tetko I.V. Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients. Journal of Chemical Information and Modeling, 2009, Vol. 49, No. 1, pp. 133-144. [link]

  50. Voronkov, A.E.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular model of the Wnt protein binding site on the surface of dimeric CRD domain of the hFzd8 receptor. Doklady Biochemistry and Biophysics, 2008, Vol. 419, pp. 75-78. [link]

  51. Voronkov, A.E.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular modeling of modified peptides, potent inhibitors of the xWNT8 and hWNT8 proteins. Journal of Molecular Graphics and Modeling, 2008, Vol. 26, No. 7, pp. 1179-1187. [link]

  52. Voronkov, A.E.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular modeling of the complex between the xWnt8 protein and the CRD domain of the mFZD8 receptor. Doklady Biochemistry and Biophysics, 2007, Vol. 412, pp. 8-11. [link[

  53. Zhokhova, N.I.; Baskin, I.I.; Palyulin, V.A.; Zefirov, A.N.; Zefirov, N.S. Fragmental Descriptors with Labeled Atoms and Their Application in QSAR/QSPR Studies. Doklady Chemistry, 2007, Vol. 417, Part 2, pp. 282-284. [link]

  54. Zhokhova, N.I.; Bobkov, E.V.; Baskin, I.I.; Zefirov, A.N.; Zefirov, N.S. Calculation of the Stability of β-Cyclodextrin Complexes of Organic Compounds Using the QSPR Approach. Moscow University Chemistry Bulletin, 2007, Vol. 62, No. 5, pp. 269-272. [link]

  55. Bugrin, V.S.; Kozlov, M.Yu.; Baskin, I.I.; Melik-Nubarov, N.S. Intermolecular Interactions Governing Solubilization in Micelles of Poly(alkylene oxide) Surfactants. Polymer Science, Ser. A, 2007, Vol. 49, No. 4, pp. 463–472. [link]

  56. Kravtsov, A.A.; Karpov, P.V.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. "Bimolecular" QSPR: Estimation of the Solvation Free Energy of Organic Molecules in Different Solvents. Doklady Chemistry, 2007, Vol. 414, Part 1, pp. 128-131. [link]

  57. Varnek, A.; Kireeva, N.; Tetko, I.V.; Baskin, I.I.; Solov’ev, V.P. Exhaustive QSPR Studies of Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points? Journal of Chemical Information and Modeling, 2007, Vol. 47, No. 3, pp. 1111-1122. [link]

  58. Ivanova, A.A.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Estimation of Ionization Constants for Different Classes of Organic Compounds with the Use of the Fragmental Approach to the Search of Structure-Property Relationships. Doklady Chemistry, 2007, Vol. 413, Part 2, pp. 90-94. [link]

  59. Zhokhova, N.I.; Baskin, I.I.; Palyulin, V.A.; Zefirov, A.N.; Zefirov, N.S. Fragmental descriptors in QSPR: application for computing evaporation enthalpy of organic compounds. Russian Journal of Physical Chemistry A, 2007, V. 81, No. 1, pp. 9-12. [link]

  60. Kazachinskaya, E.P.; Baskin, I.I.; Mamonov, P.A.; Matveenko, V.N. Molecular Modeling of Complexation between Molecules of beta-Cyclodextrine and Vitamin K3. Vestnik Moskovskogo Universiteta, Ser. 2. Khim., 2006, V. 43, No. 4, pp. 278-283.

  61. Skirgello, O.E.; Balyasnikova, I.V.; Binevski, P.V.; Sun, Z.L.; Baskin, I.I.; Palyulin, V.A.; Nesterovitch, A.B.; Albrecht, R.F. 2nd; Kost, O.A.; Danilov, S.M. Inhibitory antibodies to human Angiotensin-converting enzyme: fine epitope mapping and mechanism of action. Biochemistry, 2006, v. 45, No. 15, pp. 4831-4847. [link]

  62. Moiseeva, N.A.; Binevski, P.V.; Baskin, I.I.; Palyulin, V.A.; Kost, O.A. Role of two chloride-binding sites in functioning of testicular angiotensin-converting enzyme. Biochemistry (Moscow), 2005, v. 70, No. 10, pp. 1167-1172. [link]

  63. Ivanov, A.A.; Baskin, I.I.; Palyulin, V.A.; Piccagli, L.; Baraldi, P.G.; Zefirov, N.S. Molecular modeling and molecular dynamics simulation of the human A2B adenosine receptor. The study of the possible binding modes of the A2B receptor antagonists. Journal of Medicinal Chemistry, 2005, Vol. 48, No. 22, pp. 6813-6820. [link]

  64. Voronkov, A.E.; Ivanov, A.A.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular modeling study of the mechanism of ligand binding to human melatonin receptors. Doklady Biochemistry and Biophysics, 2005, Vol. 403, No. 1-6, pp. 284-288. [link]

  65. Zhokhova, N.I.; Baskin, I.I.; Palyulin, V.A.; Zefirov, A.N.; Zefirov, N.S. A study of the affinity of dyes for cellulose fiber within the framework of a fragment approach in QSPR. Russian Journal of Applied Chemistry, 2005, Vol. 78, No.6, pp. 1013-1017. [link]

  66. Tikhonova, I.G.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Virtual screening of organic molecule databases. Design of focused libraries of potential ligands of NMDA and AMPA receptors. Russian Chemical Bulletin, 2004, Vol. 53, No. 6, pp. 1335-1344. [link]

  67. Zhokhova, N.I.; Baskin, I.I.; Palyulin, V.A.; Zefirov, A.N.; Zefirov, N.S. Fragmental Descriptors in QSPR: Application to Magnetic Susceptibility Calculations. Journal of Structural Chemistry, 2004, Vol. 45, No. 4, pp. 626-635. [link]

  68. Tikhonova, I.G.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular Modeling of N-Terminal Domains of NMDA-Receptor. Study of Ligand Binding to N-Terminal Domains. Doklady Biochemistry and Biophysics, 2004, V. ol 397, Nos. 1-6, pp. 242-250. [link]

  69. Tikhonova, I.G.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. 3D-Model of the Ion Channel of NMDA Receptor: Qualitative and Quantitative Modeling of the Blocker Binding. Doklady Biochemistry and Biophysics, 2004, Vol. 396, Nos. 1-6, pp. 181-186. [link]

  70. Ivanov, A.A.; Voronkov, A.E.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. The study of the mechanism of binding of human ML1A melatonin receptor ligands using molecular modeling. Doklady Biochemistry and Biophysics, 2004, Vol.394, pp. 49-52. [link]

  71. Voronov, S.V.; Binevski, P.V.; Zueva, N.A.; Palyulin, V.A.; Baskin, I.I.; Orlova, M.A.; Kost, O.A. Structural and Functional Peculiarities of Homologous Domains of Angiotensin-Converting Enzyme. Russian Journal of Bioorganic Chemistry, 2003, Vol. 29, No. 5, pp. 426-433. [link]

  72. Zhokhova, N.I.; Baskin, I.I.; Palyulin, V.A.; Zefirov, A.N.; Zefirov, N.S. Fragmental descriptors in QSPR: flash point calculations. Russian Chemical Bulletin, 2003, Vol. 53, No. 9, pp. 1885-1892. [link]

  73. Zhokhova, N.I.; Baskin, I.I.; Palyulin, V.A.; Zefirov, A.N.; Zefirov, N.S. Calculation of the Enthalpy of Sublimation by the QSPR Method with the Use of a Fragment Approach. Russian Journal of Applied Chemistry, 2003, Vol. 76, No. 12, pp. 1914-1919. [link]

  74. Ivanov, A.A.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular Modeling of the Human A2a Adenosine Receptor. Doklady Biochemistry and Biophysics, 2003, Vol. 389, Nos. 1–6, pp. 94-97. [link]

  75. Tikhonova, I.G.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. A Quantitative Model of Ligand Binding to the Glutamate Site of the GluR2 Subunit of AMPA Receptor. Doklady Biochemistry and Biophysics, 2003, Vol. 389, Nos. 1-6, pp. 75-78. [link]

  76. Zhokhova, N.I.; Baskin, I.I.; Palyulin, V.A.; Zefirov, A.N.; Zefirov, N.S. Fragmental Descriptors in QSPR: Application to Molecular Polarizability Calculations. Russian Chemical Bulletin, 2003, Vol. 52, No. 5, pp. 1061-1065. [link]

  77. Gromov, S.P.; Ushakov, E.N.; Fedorova, O.A.; Baskin, I.I.; Buevich, A.V.; Andryukhina, E.N; Alfimov, M.V.; Johnels, D.; Edlund, U.G.; Whitesell, J.K.; Fox, M.A. Novel Photoswitchable Receptors: Synthesis and Cation-Induced Self-Assembly into Dimeric Complexes Leading to Stereospecific [2+2]-Photocycloaddition of Styryl Dyes Containing a 15-Crown-5 Ether Unit. Journal of Organic Chemistry, 2003, Vol. 68, No. 16, pp.6115-6125. [link]

  78. Baskin, I.I.; Tikhonova, I.G.; Palyulin, V.A.; Zefirov, N.S. Selectivity Fields. Comparative Molecular Field Analysis (CoMFA) of the Glycine/NMDA and AMPA Receptors. Journal of Medicinal Chemistry, 2003, Vol. 46, No. 19, pp. 4063-4069. [link]

  79. Tikhonova, I.G.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. CoMFA and Homology-based Models of the Glycine Binding Site of NMDA Receptor. Journal of Medicinal Chemistry, 2003, Vol.46, pp.1609-1616. [link]

  80. Artemenko, N.V.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Artificial Neural Networks and Fragmental Approach in Predicting Physico-Chemical Properties of Organic Compounds. Russian Chemistry Bulletin, 2003, Vol.52, No.1 pp.20-29. [link]

  81. Ivanov, A.A.; Baskin, I.I.; Palyulin, V.A.; Baraldi, P.G.; Zefirov, N.S. Molecular Modeling of the Human A2b Adenosine Receptor and an Analysis of the Binding Modes of its Selective Ligands. Mendeleev Communications, 2002, pp.211-212. [link]

  82. Ivanov, A.A; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular Modeling of Adenosine Receptors. Moscow University Chemistry Bulletin, 2002, Vol. 43, No.4, pp.231-236.

  83. Belenikin, M.S.; Baskin, I.I.; Costantino, G.; Palyulin, V.A.; Pellicciari, R.; Zefirov, N.S. Molecular Modeling of the Closed Forms of the Kainate-Binding Domains of Kainate Receptors and Qualitative Analysis of the Structure-Activity Relationships for Some Agonists. Doklady Biochemistry and Biophysics, 2002, Vol. 386, Nos. 1-6, pp. 239-244. [link]

  84. Ivanov, A.A.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular Modeling of the Human A1 Adenosine Receptor and Study of the Mechanisms of Its Selective Ligand Binding. Doklady Biochemistry and Biophysics, 2002, Vol. 386, Nos. 1-6, pp. 271-274. [link]

  85. Halberstam, N.M.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Quantitative Structure -Conditions - Property Relationships Studies. Neural Network Modelling of Acid Hydrolysis of Esters. Mendeleev Communications, 2002, Vol. 12, No. 6, pp. 185-186. [link]

  86. Belenikin, M.S.; Baskin, I.I.; Costantino, G; Palyulin, V.A.; Pellicciari, R.; Zefirov, N.S. Comparative Analysis of the Ligand-Binding Sites of the Metabotropic Glutamate Receptors mGluR1-mGluR8. Doklady Biochemistry and Biophysics, 2002, Vol. 386, Nos. 1-6, pp. 251-256. [link]

  87. Halberstam, N.M.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Construction of Neural-Network Structure-Condition-Property Relationships: Modeling of the Physicochemical Properties of Hydrocarbons. Doklady Chemistry, 2002, Vol.384, Nos.1-3, pp.140-143. [link]

  88. Belenikin, M.S.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. A New Binding Mode of Competitive Antagonists to Metabotropic Glutamate Receptors Exemplified by the mGluR1-Receptor Antagonist AIDA (RS-Aminoindan-1,5-Dicarboxylic Acid). Doklady Biochemistry and Biophysics, 2002, pp.131-135. [link]

  89. Belenikin, M.S.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Molecular Modeling of the Amino-Terminal Domain of the mGluR1 Glutamate Metabotropic Receptor by the Threading Method. Doklady Chemistry, 2002, Vol. 383, Nos. 4-6. [link]

  90. Skvortsova, M.I.; Fedyaev, K.S.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. A New Technique for Coding Chemical Structures Based on Basis Fragments. Doklady Chemistry, 2002, Vol. 382, Nos. 4-6, pp. 33-36. [link]

  91. Tikhonova, I.G.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. A Spatial Model of the Glycine Site of the NR1 Subunit of NMDA-Receptor and Ligand Docking. Doklady Biochemistry and Biophysics, 2002, vol.382, pp.67-70. [link]

  92. Tikhonova, I.G.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Computer Simulation of the Three-Dimensional Structure of the Glutamate Site of the NR2B Subunit of the NMDA Receptor. Doklady Biochemistry and Biophysics, 2002, vol.382, pp.38-41. [link]

  93. Tikhonova, I.G.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S.; Bachurin, S.O. Structural Basis for Understanding Structure-Activity Relationships for the Glutamate-Binding Site of NMDA Receptor. Journal of Medicinal Chemistry, 2002, vol. 45, pp. 3836-3843. [link]

  94. Baskin, I.I.; Ait, A.O.; Halberstam, N.M.; Palyulin, V.A.; Zefirov, N.S. An Approach to the Interpretation of Backpropagation Neural Network Models in QSAR studies. SAR and QSAR in Environmental Research, 2002, No. 1, pp. 35-41. [link]

  95. Baskin, I.I.; Halberstam, N.M.; Mukhina, T.V.; Palyulin, V.A.; Zefirov, N.S. The Learned Symmetry Concept in Revealing Quantitative Structure-Activity Relationships with Artificial Neural Networks. SAR and QSAR in Environmental Research, 2001, Vol. 12, pp. 401-416. [link]

  96. Artemenko, N.V.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Prediction of Physical Properties of Organic Compounds Using Artificial Neural Networks within the Substructure Approach. Doklady Chemistry, 2001, Vol. 381, No. 1-3, pp. 317-320. [link]

  97. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Prognosis of the Formation Enthalpies of Aliphatic Nitrocompoounds. Vestnik Moskovskogo Universiteta, Ser. 2. Khim. 2001, vol.42, No.6, pp.387-389 (Russ.).

  98. Lyubimova, I.K.; Abilev, S.K.; Halberstam, N.M.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Computer-Assisted Prediction of Mutagenic Activity of Substituted Polycyclic Compounds.  Biology Bulletin of the Russian Academy of Sciences, 2001, Vol. 28, No. 2, pp.139-145. [link]

  99. Bachurin, S.; Tkachenko, S.; Baskin, I.; Lermontova, N.; Petrova, L.; Ustinov, A.; Proshin, A.; Grigoriev, V.; Lukoyanov, N.; Palyulin, V.; Zefirov, N. Neuroprotective and Cognition Enhancing Properties of MK-801 Flexible Analogs. Structure-Activity Relationships. The Annals of the New York Academy of Sciences, 2001, Vol. 931, pp. 219-236. [link]

  100. Kostanyan, I.A.; Zhokhov, S.S.; Astapova, M.V.; Dranitsyna, S.M.; Bogachuk, A.P.; Baidakova, L.K.; Rodionov, I.L.; Baskin, I.I.; Golubeva, O.N.; Tombran-Tink, J.; Lipkin, V.M. The Biological Function of a Fragment of the Neurotrophic Factor from Pigment Epithelium: Structural and Functional Homology with the Differentiation Factor of the HL-60 Cell Line. Russian Journal of Bioorganic Chemistry 2000, vol. 26, No. 8, pp.505-511. [link]

  101. Baskin, I.I.; Belenikin, M.S.; Ekimova, E.V.; Costantino, G.; Palyulin, V.A.; Pellicciari, R.; Zefirov, N.S. Molecular Modeling of the Amino-Terminal Domain of the Metabotropic Glutamate Receptor mGluR1. Doklady Chemistry, 2000, Vol. 374, No.1-3, pp.191-194.

  102. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Neuromathematics is the Future of Computational Chemistry. Neurocomputers: Design and Applications, 2000, Vol.1, No. 2, pp. 53-62.

  103. Skvortsova, M.I.; Baskin, I.I.; Skvortsov, L.A.; Palyulin, V.A.; Zefirov, N.S.; Stankevich, I.V. Chemical graphs and their basis invariants. Journal of Molecular Structure (Theochem), 1999, vol. 466, pp. 211-217. [link]

  104. Ushakov, E.N.; Gromov, S.P.; Buevich, A.V.; Baskin, I.I.; Fedorova, O.A.; Vedernikov, A.I.; Alfimov, M.V.; Eliasson, B.; Edlung, U.G. Crown-containing styryl dyes: cation-induced self-assembly of multiphotochromic 15-crown-5 ethers into photoswitchable molecular devices Journal of Chemistry Society, Perkin Trans. 2., 1999, No 3, 601-607. [link]

  105. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Application of Artificial Neural Networks in Chemical and Biochemical Studies. Vestnik Moskovskogo Universiteta, Ser. 2. Khim. 1999, Vol. 40, No. 5, pp. 323-326 (Russ.).

  106. Freidzon, A.Ya.; Baskin, I.I.; Bagatur'yants, A.A.; Gromov, S.P.; Alfimov, M.V. Crown Ether Styryl Dyes. 25. Application of Molecular Mechanics to the Study of Self-Organization into Dimeric Complexes, Regio-, and Stereoselectivity of Cation-dependent [2+2]-Photocycloaddition in Photochromic Crown Ethers. Russian Chemistry Bulletin, 1998, Vol. 47, No.11, pp. 2117-2123. [link]

  107. Skvortsova, M.I.; Baskin, I.I.; Stankevich, I.V.; Palyulin, V.A.; Zefirov, N.S. Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures. Journal of Chemical Informatics and Computer Sciences, 1998, Vol. 38, No. 5, pp. 785-790. [link]

  108. Baskin, I.I.; Freidzon, A.Ya.; Bagatur'yants, A.A.; Gromov, S.P.; Alfimov, M.V. Application of Molecular Mechanics to the Study of Regio- and Stereoselectivity of Cation-dependent [2+2]-Photocycloaddition in Crown Ether Styryl Dyes. Internet Journal of Chemistry, 1998, 1, 19.

  109. Gromov, S.P.; Fedorova, O.A.; Ushakov, E.N.; Baskin, I.I.; Lindeman, A.V.; Malysheva, E.V.; Balashova, T.A.; Arseniev, A.S.; Alfimov, M.V. Crown Ether Styryl Dyes. 24. Synthesis of Multiphotochromic 15-Crown-5 Ethers with Rigid Spacers, Their Anion-Capped Complexes and Stereospecific [2+2]Autophotocycloaddition. Russian Chemistry Bulletin, 1998, Vol. 47, No. 1, pp. 97-106. [link]

  110. Baskin, I.I.; Buznikov, G.A.; Kabankin, A.S.; Landau, M.A.; Leksina, L.A.; Ordukhanian, A.A.; Palyulin, V.A.; Zefirov, N.S. Computer Study of Relationships between Embriotoxicity and the Structure of Synthetic Analogues of Biogenic Amines. Russian Biology Bulletin, 1997, No.4, p.407-413.

  111. Skvortsova, M.I.; Slovokhotova, O.L.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Inverse Problem in the Structure-Property Study for the Case of Informational Topological Indexes. Doklady Chemistry, 1997, Vol. 357, No. 1, pp. 72-74.

  112. Baskin, I.I.; Ait, A.O.; Halberstam, N.M.; Palyulin, V.A.; Alfimov, M.V.; Zefirov, N.S. The Use of Artificial Neural Networks for Predicting Properties of Complex Molecular Systems. Prognosis of the Position of Long-Wave Absorption Band of Symmetrical Cyane Dyes. Doklady Physical Chemistry, 1997, Vol. 357, Nos. 1–3, pp. 353-355.

  113. Baskin, I.I.; Halbertstam, N.M.; Palyulin, V.A.; Zefirov, N.S. Computer implementation of artificial neural networks for studying "structure-property" relationships. Informational Technologies, 1997, No.9, p.27-30 (Russ.).

  114. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. A Neural Device for Searching Direct Correlations between Structures and Properties of Organic Compounds. Journal of Chemical Informatics and Computer Sciences, 1997, Vol. 37, No. 4, pp. 715-721. [link]

  115. Zefirov, N.S.; Baskin, I.I.; Palyulin, V.A. Structural Design. Foundations of Computing and Decision Sciences, 1997, Vol. 22, No. 2, pp.117-123.

  116. Baskin, I.I.; Skvortsova, M.I.; Palyulin, V.A.; Zefirov, N.S. Quantitative Chemical Structure-Property/Activity Studies Using Artificial Neural Networks. Foundations of Computing and Decision Sciences, 1997, Vol. 22, No. 2, pp.107-116.

  117. Ait, A.; Baskin, I.; Barachevsky, V.; Alfimov, M. Data Base on Photochromic Compounds. Molecular Crystals and Liquid Crystals, 1997, Vol. 298, pp. 271-275.

  118. Palyulin, V.A.; Baskin, I.I.; Radchenko, E.V.; Zefirov, N.S. Computer Molecular Design of Novel Drug Preparation. Bashkirsky Khimichesky Zhurnal, 1997, Vol. 4, No. 4, pp. 46-48 (Russ.).

  119. Skvortsova, M.I.; Baskin, I.I.; Zefirov, N.S.; Stankevich, I.V. On a Method for the Construction of Linear Equations for the Structure-Property Relationship. Doklady Chemistry, 1996, Vol. 351, No. 1/3,  pp.287-289.

  120. Barachevskii, V.A.; Ait, A.O.; Baskin, I.I.; Alfimov, M.V. Development of Data Base on the Structure and Properties of Organic Photochromic Compounds. Zhurnal Nauchnoy i Prikladnoy Photographii, 1996, Vol. 41, No. 4, pp. 44-51 (Russ.).

  121. Skvortsova, M.I.; Stankevich, I.V.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Analytical Description of the Set of Similarity Measures of Molecular Graphs. Doklady Akademii Nauk, 1996, Vol. 350, No. 6, pp. 786-788 (Russ.).

  122. Sidorova, A.B.; Baskin, I.I.; Petelin, D.E.; Palyulin, V.A.; Zefirov, N.S. Structure Octane Numbers of Hydrocarbons Relationships Studies. Doklady Akademii Nauk, 1996, Vol. 350, No. 5, pp. 642-646 (Russ.).

  123. Skvortsova, M.I.; Baskin, I.I.; Slovokhotova, O.L.; Palyulin, V.A.; Zefirov, N.S. The Inverse Problem of the Structure-Property Relationship Problem in the Case of the Correlation Equation with Arbitrary Topological Descriptors. Doklady Chemistry, 1996, Vol. 346, Nos. 4/6, pp. 37-40.

  124. Abilev, S.K.; Lyubimova, I.K.; Baskin, I.I.; Halberstam, N.M.; Palyulin, V.A. Structure-Genotoxic Activity Relationships of Aromatic Hydrocarbons: Comparison of Results from Experimental Assay and Computerized Analysis. Karadeniz Journal of Medical Sciences, 1995, Vol. 8, No. 4, p. 227 (Russ.).

  125. Zotov, A.Yu.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Quantitative Characteristics of Nine-membered Conformations. Journal of Chemical Research, 1995, p.130-131(S), 951-976(M).

  126. Baskin, I.I.; Skvortsova, M.I.; Stankevich, I.V.; Zefirov, N.S. On Basis of Invariants of Labeled Molecular Graphs. Journal of Chemical Informatics and Computer Sciences, 1995, Vol. 35, No. 3 , pp. 527-531. [link]

  127. Baskin, I.I.; Skvortsova, M.I.; Stankevich, I.V.; Zefirov, N.S. Basis of Invariants of Labeled Molecular Graphs. Doklady Chemistry, 1994, Vol. 339, No. 3, pp. 231-234.

  128. Baskin, I.I.; Lyubimova, I.K.; Abilev, S.K.; Palyulin, V.A.; Zefirov, N.S. Quantitative Relationship between Mutagenicity and Structure of Heterocyclic Analogs of Pyrene and Phenanthrene. Doklady Biochemistry, 1994, Vol. 339, No.1-6, p.129.

  129. Stankevich, I.V.; Gal'pern, E.G.; Chistyakov, A.L.; Baskin, I.I.; Skvortsova, M.I.; Zefirov, N.S.; Tomilin, O.B. Spectral Theory of Graphs in Chemistry. 1. Projection Operators and Canonical Numeration of Graph Vertices. Journal of Chemical Informatics and Computer Sciences, 1994, Vol. 34, No. 5, pp. 1105-1108. [link]

  130. Skvortsova, M.I.; Baskin, I.I.; Slovokhotova, O.L.; Zefirov, N.S. Methodology of Constructing a General Model for the Structure-Property Relationship at the Topological Level. Doklady Chemistry, 1994, Vol. 336, No. 4-6, pp.109-112.

  131. Baskin, I.I.; Bagatur'yants, A.A.; Gromov, S.P.; Alfimov, M.V. The Use of Molecular Mechanics for Studying Regio- and Stereoselectivity of the Cation-Dependent [2+2]Auto- photocycloaddition of Crown Ether Styryl Dyes. Doklady Physical Chemistry, 1994, v.335, No.1-3, p.55-57.

  132. Zefirov, N.S.; Baskin, I.I.; Palyulin, V.A. SYMBEQ Program and its Application in Computer-Assisted Reaction Design. Journal of Chemical Informatics and Computer Sciences, 1993, Vol. 34, No. 4, pp. 994-999. [link]

  133. Kavun, S.M.; Petelin, D.E.; Palyulin, V.A.; Baskin, I.I.; Genkina, Yu.M.; Tsybko, I.G.; Zefirov, N.S. New Descriptors of Molecular Structure for the Description of Reactivity of Mercaptobenzothiazol-2-sulphenamide Derivatives. Doklady Akademii Nauk, 1993, v.333, No.2, p.189-192 (Russ.).

  134. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. A Methodology for Searching Direct Correlations between Structures and Properties of Organic Compounds by Using Computational Neural Networks. Doklady Akademii Nauk, 1993, Vol. 333, No. 2, pp. 176-179 (Russ.).

  135. Baskin, I.I.; Burstein, K.Ya.; Bagatur'yants, A.A.; Gromov, S.P.; Alfimov, M.V. Molecular Simulation of the Complexation Effects on Conformations and Electronic Absorption Spectra of Crown Ether Styryl Dyes. Zhurnal Strukturnoy Khimii, 1993, v.34, No.2, p.39-45 (Russ.).

  136. Zefirov, N.S.; Baskin, I.I. Problems of Molecular Design and the Computer. XV. Description of Reaction Mechanisms in Term of the Formal-Logical Approach. Russian Journal of Organic Chemistry, 1993, v.29, No.3, p.375-384.

  137. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Computational Neural Networks as an Alternative to the Linear Regression Analysis in the Studies of Quantitative Relationships 'Structure-Property' for the Case of Physicochemical Properties of Hydrocarbons. Doklady Akademii Nauk, 1993, Vol. 332, No. 6, pp. 713-716 (Russ.).

  138. Baskin, I.I.; Lyubimova, I.K.; Abilev, S.K.; Palyulin, V.A.; Zefirov, N.S. Quantitative Structure-Activity Relationship Study of Mutagenic Activity of Chemical Compounds. Substituted Biphenyls. Doklady Akademii Nauk, 1993, Vol. 332, No. 5, pp. 587-589 (Russ.).

  139. Skvortsova, M.I.; Baskin, I.I.; Slovokhotova, O.L.; Palyulin, V.A.; Zefirov, N.S. Inverse Problem in QSAR/QSPR Studies for the Case of Topological Indices Characterizing Molecular Shape (Kier Indices). Journal of Chemical Informatics and Computer Sciences, 1993, Vol. 33, No. 4, pp. 630-634. [link]

  140. Baskin, I.I.; Burstein, K.Ya.; Bagatur'yants, A.A.; Gromov, S.P.; Alfimov, M.V. Molecular Simulation of the Complexation Effects on Conformations and Electronic Absorption Spectra of Crown Ether Styryl Dyes. Journal of Molecular Structure, 1992, Vol. 274, pp.93-104. [link]

  141. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Methodology for Obtaining the Complete Set of Canonical Types of Conformations for Cyclic Molecules. Doklady Akademii Nauk, 1992, v.326, No.5, p.821-826 (Russ.).

  142. Baskin, I.I.; Burstein, K.Ya.; Bagatur'yants, A.A.; Gromov, S.P.; Alfimov, M.V. Molecular Modeling of Conformations and Electronic Absorption Speactra of Crown-Containing Styryl Dyes and Their Complexes with Metal Cations. Doklady Physical Chemistry, 1992, Vol. 325, No. 1/3, p.369.

  143. Skvortsova, M.I.; Baskin, I.I.; Slovokhotova, O.L.; Palyulin, V.A.; Zefirov, N.S. The Inverse Problem in QSAR/QSPR Studies for the Case of Topological Indexes Characterizing Molecular Shape (Kier Indexes). Doklady Chemistry, 1992, Vol. 324, No. 2, pp. 103-107.

  144. Zefirov, N.S.; Baskin, I.I. Moby. Version 1.41. Journal of Chemical Informatics and Computer Sciences, 1992, Vol. 32, No. 3, pp. 260-261.

  145. Baskin, I.I.; Stankevich, M.I.; Devdariani, R.O.; Zefirov, N.S. Program Set for Finding Structure-Property Correlations Using Topological Indices. Journal of Structural Chemistry, 1989, Vol. 30, No. 6, p.995.

  146. Baskin, I.I.; Gordeeva, E.V.; Devdariani, R.O.; Zefirov, N.S.; Palyulin, V.A.; Stankevich, M.I. Solving the Inverse Problem of Structure-Property Relations for the Case of Topological Indexes. Doklady Chemistry, 1989, v.307, No.3, p.217-220.

  147. Trach, S.S.; Baskin, I.I.; Zefirov, N.S. Problems of Molecular Design and the Computer. XIV. Systematic Analysis of Organic Processes Characterized by Linear-Cyclic Topology of Bond Redistribution. Journal of Organic Chemistry of the USSR, 1989, Vol. 25, No. 8, pp.1431-1449.

  148. Trach, S.S.; Baskin, I.I.; Zefirov, N.S. Computers and Molecular Design Problems. XIII. Systematic Analysis of Organic Processes Characterized by Open Topologies of Bond Redistributions. Journal of Organic Chemistry of the USSR, 1988, Vol. 24, No. 6, pp.1011-1020.

  149. Stankevich, M.I.; Baskin, I.I.; Zefirov, N.S. Automation of Structural-Fragment Searches. Algorithm and Computer Programs. Zhurnal Strukturnoy Khimii, 1987, Vol. 28, No. 6, pp.136-137 (Russ.).

  150. Zefirov, N.S.; Baskin, I.I.; Trach, S.S. Universal Computer Graphics Program for Organic Chemistry Purposes. Zhurnal Vsesoyuznogo Khimicheskogo Obshchestva im. D.I.Mendeleeva, 1987, Vol. 32, No. 1, pp. 112-113 (Russ.).

  151. Levina, O.I.; Potekhin, K.A.; Kurkutova, E.N.; Struchkov, Yu.T.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Crystal and Molecular Structure of 3,7-Diacetyl-1,5-diphenyl-3,7- diazobicyclo[3.3.1]nonane-9-one. Doklady Akademii Nauk. SSSR, 1985, Vol. 281, No. 6, pp.1367-1370 (Russ.).

  152. Yaroslavtsev, A.B.; Chuvaev, V.F.; Prozorovskaya, Z.N.; Baskin, I.I. Broadband PMR Study of Hydrates of Inorganic Acids. Zhurnal Neorganicheskoy Khimii, 1983, Vol. 28, No. 11, pp. 2746-2749 (Russ.).

Conference papers and proceedings

  1. Baskin, I.I.; Tikhonova, I.G.; Palyulin, V.A.; Zefirov, N.S. A combined approach to building 3D-QSAR models. Proceeding of the European Symposium on Structure-Activity Relationships (QSAR) and Molecular Modelling.15th Istanbul, Turkey, Sept 5-10, 2004, Baskent Publishing: Ankara, 2006, pp. 123-124.

  2. Tikhonova, I.G.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Computational search for novel NMDA- and AMPA-receptor ligands. Proceeding of the European Symposium on Structure-Activity Relationships (QSAR) and Molecular Modelling. 5th Istanbul, Turkey, Sept 5-10, 2004, Baskent Publishing: Ankara, 2006, pp. 384-385.

  3. Palyulin, V.A.; Tikhonova, I.G.; Baskin, I.I.; Zefirov, N.S. Joint application of QSAR and molecular modeling. Design of new ligands of NMDA receptor.  Proceeding of the European Symposium on Structure-Activity Relationships (QSAR) and Molecular Modelling. 15th Istanbul, Turkey, Sept 5-10, 2004, Baskent Publishing: Ankara, 2006, pp. 497-498.

  4. Tetko, I.V.; Gasteiger, J.; Lekishvili, G.; Todeschini, R.; Mauri, A.; Livingstone, D.J.; Ertl, P.; Palyulin, V.; Baskin, I.; Radchenko, E.; Zefirov, N.S.; Makarenko, A.; Danilova, K.; Prokopenko, V.V. Virtual Computation Chemistry Labiratory (VCCLAB). QSAR and Molecular Modeling in Rational Design of Bioactive Molecules, Proceeding of the European Symposium on Structure-Activity Relationships (QSAR) and Molecular Modelling. 15th Istanbul, Turkey, Sept 5-10, 2004, Baskent Publishing: Ankara, 2006, pp. 564-565.

  5. Todeschini, R.; Mauri, A.; Livingstone, D.; Ertl, P.; Palyulin, V.A.; Baskin, I.I.; Radchenko, E.V.; Zefirov, N.S.; Makarenko, A.S.; Danilova, K.; Tanchuk, V.Yu.; Prokopenko, V.V. Virtual Computation Chemistry Labiratory (VCCLAB). QSAR and Molecular Modeling in Rational Design of Bioactive Molecules / Aki-Sener E., Yalcin I. (eds.), CADDST: Ankara, 2004, pp. 564-565.

  6. Baskin, I.I.; Halberstam,N.M.; Artemenko, N.V.; Palyulin, V,A,; Zefirov, N.S. NASAWIN – a universal software for QSPR/QSAR studies. EuroQSAR 2002. Designing Drugs and Crop Protectants: processes, problems and solutions. Blackwell Publishing, 2003, pp. 260-263.

  7. Baskin, I.I.; Halberstam, N.M.; Palyulin, V.A.; Zefirov, N.S. NASAWIN – computer program for studying structure-property relationships in chemistry. Proceedings of the VII All-Russia Conference with International Participance “Neurocomputers and their Applications”, 2001, pp. 419-422 (Russ.).

  8. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Neurocomputers and human genome. Proceedings of the VII All-Russia Conference with International Participance “Neurocomputers and their Applications”, 2001, pp. 13-16 (Russ.).

  9. Mukhina, T.V.; Bachurin, S.O.; Tkachenko, S.E.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. The use of artificial neural networks for analyzing quantitative structure-activity relationships in a series of MK-801 analogues. Proceedings of the VII All-Russia Conference with International Participance “Neurocomputers and their Applications”, 2001, pp. 425-427 (Russ.).

  10. Halberstam, N.M.; Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. Prediction of the rate constants of the acid hydrolysis of esters using artificial neural networks. Proceedings of the VII All-Russia Conference with International Participance “Neurocomputers and their Applications”, 2001, pp. 423-424 (Russ.).

  11. Ait, A.O.; Baskin, I.I.; Halberstam, N.M. Prediction of physico-chemical properties of symmetrical cyane dyes using the methodology of artificial neural networks. Proceedings of the VII All-Russia Conference with International Participance “Neurocomputers and their Applications”, 2001, pp. 411-413 (Russ.).

  12. Artemenko, N.V.; Baskin, I.I.; Halberstam, N.M.; Palyulin, V.A.; Zefirov, N.S. Prediction of physical properties of organic compounds using neural networks in the framework of substructural approach. Proceedings of the VII All-Russia Conference with International Participance “Neurocomputers and their Applications”, 2001, pp. 414-418 (Russ.).

  13. Baskin, I.I.; Keschtova, S.V.; Palyulin, V.A.; Zefirov, N.S. Combining Molecular Modelling with the Use of Artificial Neural Networks as an Approach to Predicting Substituent Constants and Bioactivity. Molecular Modeling and Prediction of Bioactivity, Kluwer Plenum: New York, 2000, pp. 468-469.

  14. Baskin, I.I.; Belenikin, M.S.; Ekimova, E.V.; Palyulin, V.A.; Zefirov, N.S. Molecular modeling of glutamate receptors. 1st Russian Electronic Conference on Bioinformatics (RECOB-2000), 2000, E02 (Russ.).

  15. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. The use of artificial neural networks in chemical and biochemical studies. Proceedings of the V All-Russia Conference “Neurocomputers and their applications”, 1999, pp. 28-31 (Russ.).

  16. Zefirov, N.S.; Baskin, I.I.; Halberstam, N.M.; Palyulin, V.A. Artificial Neural Networks Oriented for the Chemical Structure-Property Relationship Modelling. EUFIT’97 5th European Congress on Intelligent Techniques & Soft Computing, 1997, Vol. 1, pp. 552-556.

  17. Zefirov, N.S.; Skvortsova, M.I.; Palyulin, V.A.; Baskin, I.I. Inverse problems in QSAR. QSAR and Molecular Modeling: Concepts, Computational Tools and Biological Applications. Prous Science Publishers: Barcelona, 1995, pp. 40-41.

  18. Baskin, I.I.; Palyulin, V.A.; Zefirov, N.S. NASA. A computer program for performing QSAR/QSPR studies using artificial neural networks. QSAR and Molecular Modeling: Concepts, Computational Tools and Biological Applications. Prous Science Publishers: Barcelona, 1995, pp. 30-31.

  19. Palyulin, V.A.; Baskin, I.I.; Petelin, D.E.; Zefirov, N.S. Novel descriptors of molecular structure in QSAR and QSPR studies. QSAR and Molecular Modeling: Concepts, Computational Tools and Biological Applications. Prous Science Publishers: Barcelona, 1995, pp. 51-52.

  20. Rozhkova, N.; Baskin, I.; Laba, V.; Sviridova, A. The Use of Molecular Modeling for Structure-Acaricide Activity Studies in the Series of Phenylthioethylpyridines. QSAR and Molecular Modeling: Concepts, Computational Tools and Biological Applications. Prous Science Publishers: Barcelona, 1995, pp. 323-324.

  21. Rozhkova, N.G.; Smirnova, G.K.; Schaveleva, E.B.; Baskin, I.I.; Fokin, A.V. Database ‘Structure – Pesticide Activity’ and Its Applications. Information Systems in Science – 95. Fazis: Moscow, 1995, pp. 97-99 (Russ.).

  22. Ait, A.O.; Baskin, I.I.; Barachevsky, V.A. Spectral Database on Photochromic Organic Compounds. Information Systems in Science – 95. Fazis: Moscow, 1995, pp. 8-9 (Russ.).

  23. Rozhkova, N.G.; Smirnova, G.K.; Schaveleva, E.B.; Baskin, I.I.; Yakovleva, G.I.; Fokin, A.V. Database ‘Structure – Pesticide Activity’ STRAC and Its Applications. Proceedings of the International Workshop on Advances in Databases and Information Systems, Moscow, 1994, pp. 296-299.

  24. Baskin, I.I. The Use of Formal-Logical Approach for Description, Classification, and Systematic Generation of Catalysis Mechanisms. Proceedings of the Conference of Young Scientists of MSU, Moscow, VINITI, 1987, 5072-B, pp. 48-51 (Russ.).

  25. Stankevich, M.I.; Baskin, I.I.; Zefirov, N.S. Combinatorial Models and Algorithms in Chemistry. The Search for Structural Fragments. VINITI, 1986, 4288-B (Russ.).

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