| Discovery of novel chemical reactions by deep generative recurrent neural network W Bort, II Baskin, T Gimadiev, A Mukanov, R Nugmanov, P Sidorov, ... Scientific reports 11 (1), 3178, 2021 | 69 | 2021 |
| CGRtools: Python library for molecule, reaction, and condensed graph of reaction processing RI Nugmanov, RN Mukhametgaleev, T Akhmetshin, TR Gimadiev, ... Journal of chemical information and modeling 59 (6), 2516-2521, 2019 | 62 | 2019 |
| Atom‐to‐atom mapping: a benchmarking study of popular mapping algorithms and consensus strategies A Lin, N Dyubankova, TI Madzhidov, RI Nugmanov, J Verhoeven, ... Molecular Informatics 41 (4), 2100138, 2022 | 45 | 2022 |
| Comprehensive analysis of applicability domains of QSPR models for chemical reactions A Rakhimbekova, TI Madzhidov, RI Nugmanov, TR Gimadiev, II Baskin, ... International Journal of Molecular Sciences 21 (15), 5542, 2020 | 45 | 2020 |
| Structure–reactivity relationship in bimolecular elimination reactions based on the condensed graph of a reaction TI Madzhidov, AV Bodrov, TR Gimadiev, RI Nugmanov, IS Antipin, ... Journal of Structural Chemistry 56, 1227-1234, 2015 | 37 | 2015 |
| Structure–reactivity modeling using mixture-based representation of chemical reactions P Polishchuk, T Madzhidov, T Gimadiev, A Bodrov, R Nugmanov, ... Journal of computer-aided molecular design 31, 829-839, 2017 | 36 | 2017 |
| Assessment of tautomer distribution using the condensed reaction graph approach TR Gimadiev, TI Madzhidov, RI Nugmanov, II Baskin, IS Antipin, A Varnek Journal of Computer-Aided Molecular Design 32, 401-414, 2018 | 34 | 2018 |
| Predicting highly enantioselective catalysts using tunable fragment descriptors N Tsuji, P Sidorov, C Zhu, Y Nagata, T Gimadiev, A Varnek, B List Angewandte Chemie International Edition 62 (11), e202218659, 2023 | 33 | 2023 |
| Nickel(II) complexes with N-(thio)phosphorylthioureas AdNHC(S)NHP(X)(OiPr)2: Versatile coordination of phosphoryl (X=O) and thiophosphoryl (X=S) derivatives DA Safin, FD Sokolov, Ł Szyrwiel, MG Babashkina, TR Gimadiev, ... Polyhedron 27 (11), 2271-2276, 2008 | 31 | 2008 |
| Complexes of N‐Thiophosphorylthiourea tBuNHC(S)NHP(S)(OiPr)2 with Zinc(II), Cadmium(II), Nickel(II), and Cobalt(II) Cations DA Safin, FD Sokolov, TR Gimadiev, VV Brusko, MG Babashkina, ... Zeitschrift für anorganische und allgemeine Chemie 634 (5), 967-971, 2008 | 28 | 2008 |
| Bimolecular nucleophilic substitution reactions: Predictive models for rate constants and molecular reaction pairs analysis T Gimadiev, T Madzhidov, I Tetko, R Nugmanov, I Casciuc, O Klimchuk, ... Molecular informatics 38 (4), 1800104, 2019 | 27 | 2019 |
| Reaction data curation I: chemical structures and transformations standardization TR Gimadiev, A Lin, VA Afonina, D Batyrshin, RI Nugmanov, ... Molecular Informatics 40 (12), 2100119, 2021 | 26 | 2021 |
| Predictive models for kinetic parameters of cycloaddition reactions M Glavatskikh, T Madzhidov, D Horvath, R Nugmanov, T Gimadiev, ... Molecular Informatics 38 (1-2), 1800077, 2019 | 25 | 2019 |
| Studies on zinc (II) complexes with N-thioacylamidophosphates: X-ray crystal structure of the [Zn (RC (S) NP (O)(OiPr) 2) 2](R= NH2, tBuNH, c-C6H11NH) DA Safin, FD Sokolov, H Nöth, MG Babashkina, TR Gimadiev, ... Polyhedron 27 (8), 2022-2028, 2008 | 25 | 2008 |
| Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach TI Madzhidov, TR Gimadiev, DA Malakhova, RI Nugmanov, II Baskin, ... Journal of Structural Chemistry 58, 650-656, 2017 | 22 | 2017 |
| Cross-validation strategies in QSPR modelling of chemical reactions A Rakhimbekova, TN Akhmetshin, GI Minibaeva, RI Nugmanov, ... SAR and QSAR in Environmental Research 32 (3), 207-219, 2021 | 21 | 2021 |
| Complexes of podand-containing bis(dithiophosphonate) ligands with cobalt(II), nickel(II) and cadmium(II): recognition of CH2Cl2 AR Gataulina, DA Safin, TR Gimadiev, MV Pinus Transition Metal Chemistry 33, 921-924, 2008 | 19 | 2008 |
| Complexes of N-thiophosphorylthiourea (EtO) 2P (O) CH2C6H4-4-[NHC (S) NHP (S)(OiPr) 2] with Zn (II), Cd (II), Co (II) and Cu (PPh3)(I) DA Safin, MG Babashkina, TR Gimadiev, M Bolte, MV Pinus, ... Polyhedron 27 (13), 2978-2982, 2008 | 19 | 2008 |
| Machine learning modelling of chemical reaction characteristics: yesterday, today, tomorrow TI Madzhidov, A Rakhimbekova, VA Afonina, TR Gimadiev, ... Mendeleev Communications 31 (6), 769-780, 2021 | 15 | 2021 |
| Combined graph/relational database management system for calculated chemical reaction pathway data T Gimadiev, R Nugmanov, D Batyrshin, T Madzhidov, S Maeda, P Sidorov, ... Journal of Chemical Information and Modeling 61 (2), 554-559, 2021 | 15 | 2021 |
