Antipin I.S.

Baskin I.I.

Madzhidov T.I.

Varnek A.A.

Kazan Federal University Digital Repository

10  I.I. Baskin1,2 T.I. Madzhidov2 I.S. Antipin2 A.A. Varnek2,3 ARTIFICIAL INTELLIGENCE IN SYNTHETIC CHEMISTRY: ACHIEVEMENTS AND PERSPECTIVES 1 Faculty of Physics, M.V. Lomonosov Moscow State University, Leninskie Gory, 1/2, Moscow, Russia;  2 Laboratory of Chemoinformatics, A.M. Butlerov Insitute of Chemistry, Kazan Federal University, Kremlevskaya Str. 10, Kazan, Russia; 3 Laboratoire de Chemoinformatique, UMR 7140, Université de Strasbourg, 1 rue Blaise Pascal, Strasbourg, France igbaskin@gmail.com  This lecture is devoted to advances in the analysis of information on chemical reactions using machine learning methods. It outlines four large domains where these methods are actively used: computer-assisted synthetic planning, analysis and visualization of reaction data, prediction of quantitative characteristics of reactions, and, finally, computer-aided design of catalysts (see maifor reviews [1-17]). 1. Corey E.J. et al.  Science, 1969, 166: 178-192. 2. Wipke W.T. et al. Computer-assisted organic synthesis. ACS Publications, 1977. 3. Barone R. et al. In Computer Aids to Chemistry. Ellis Horwood Limited: Chichester. U.K., 1986: 19-102. 4. Zefirov N.S. et al. Russ. Chem. Rev., 1987, 56: 1002-1014. 5. Chen L. In Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes, 2003, 1: 348-388. 6. Grethe G. In Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes, 2003, 4: 1407-1427. 7. Barone R. et al. In Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes, 2003, 4: 1428-1456. 8. Todd M.H. Chem. Soc. Rev., 2005, 34: 247-266. 9. Rothenberg G. Catalysis Today, 2008, 137: 2-10. 10. Maldonado A.G. et al. Chem. Eng. Prog., 2009, 105, 26-32. 11. Maldonado A.G. et al. Chem. Soc. Rev., 2010, 39: 1891-1902. 12. Cook A. et al. Wiley Interdisc. Rev.: Comput. Mol. Sci., 2012, 2: 79-107. 13. Warr W.A. Mol. Inf., 2014, 33: 469-476. 14. Ras E.-J. et al. RSC Advances, 2014, 4, 5963-5974. 15. Szymkuć S. et al. Angew. Chem., Int. Ed., 2016, 55: 5904-5937. 16. Bezhentsev V.M. et al. Russ. Chem. Rev., 2016, 85: 854-879. 17. Baskin I.I. et al. Russ. Chem. Rev., 2017, in press. Russian Science Foundation Grant (Agreement No. 14-43-00024 from October 1, 2014) is acknowledged 

ARTIFICIAL INTELLIGENCE IN SYNTHETIC CHEMISTRY: ACHIEVEMENTS AND PERSPECTIVES

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ARTIFICIAL INTELLIGENCE IN SYNTHETIC CHEMISTRY: ACHIEVEMENTS AND PERSPECTIVES

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