| Estimation of the size of drug-like chemical space based on GDB-17 data PG Polishchuk, TI Madzhidov, A Varnek Journal of computer-aided molecular design 27, 675-679, 2013 | 636 | 2013 |
| Applicability domains for classification problems: benchmarking of distance to models for Ames mutagenicity set I Sushko, S Novotarskyi, R Körner, AK Pandey, A Cherkasov, J Li, ... Journal of chemical information and modeling 50 (12), 2094-2111, 2010 | 273 | 2010 |
| Interpretation of quantitative structure–activity relationship models: past, present, and future P Polishchuk Journal of Chemical Information and Modeling 57 (11), 2618-2639, 2017 | 222 | 2017 |
| Application of random forest approach to QSAR prediction of aquatic toxicity PG Polishchuk, EN Muratov, AG Artemenko, OG Kolumbin, NN Muratov, ... Journal of chemical information and modeling 49 (11), 2481-2488, 2009 | 216 | 2009 |
| Existing and developing approaches for QSAR analysis of mixtures EN Muratov, EV Varlamova, AG Artemenko, PG Polishchuk, VE Kuz'min Molecular informatics 31 (3‐4), 202-221, 2012 | 126 | 2012 |
| Interpretation of QSAR models based on random forest methods VE Kuz'min, PG Polishchuk, AG Artemenko, SA Andronati Molecular informatics 30 (6‐7), 593-603, 2011 | 98 | 2011 |
| Universal approach for structural interpretation of QSAR/QSPR models PG Polishchuk, VE Kuz'min, AG Artemenko, EN Muratov Molecular Informatics 32 (9‐10), 843-853, 2013 | 92 | 2013 |
| CReM: chemically reasonable mutations framework for structure generation P Polishchuk Journal of Cheminformatics 12 (1), 28, 2020 | 86 | 2020 |
| QSPR approach to predict nonadditive properties of mixtures. Application to bubble point temperatures of binary mixtures of liquids I Oprisiu, E Varlamova, E Muratov, A Artemenko, G Marcou, P Polishchuk, ... Molecular Informatics 31 (6‐7), 491-502, 2012 | 71 | 2012 |
| Structural and physico-chemical interpretation (SPCI) of QSAR models and its comparison with matched molecular pair analysis P Polishchuk, O Tinkov, T Khristova, L Ognichenko, A Kosinskaya, ... Journal of chemical information and modeling 56 (8), 1455-1469, 2016 | 58 | 2016 |
| Ligand-based pharmacophore modeling using novel 3D pharmacophore signatures A Kutlushina, A Khakimova, T Madzhidov, P Polishchuk Molecules 23 (12), 3094, 2018 | 57 | 2018 |
| Benchmarks for interpretation of QSAR models M Matveieva, P Polishchuk Journal of cheminformatics 13 (1), 41, 2021 | 55 | 2021 |
| Application of random forest and multiple linear regression techniques to QSPR prediction of an aqueous solubility for military compounds NA Kovdienko, PG Polishchuk, EN Muratov, AG Artemenko, VE Kuz'min, ... Molecular informatics 29 (5), 394-406, 2010 | 54 | 2010 |
| Structure-reactivity relationships in terms of the condensed graphs of reactions TI Madzhidov, PG Polishchuk, RI Nugmanov, AV Bodrov, AI Lin, II Baskin, ... Russian Journal of Organic Chemistry 50, 459-463, 2014 | 52 | 2014 |
| 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 |
| Design, Virtual Screening, and Synthesis of Antagonists of αIIbβ3 as Antiplatelet Agents PG Polishchuk, GV Samoylenko, TM Khristova, OL Krysko, TA Kabanova, ... Journal of Medicinal Chemistry 58 (19), 7681-7694, 2015 | 31 | 2015 |
| QSAR modeling based on conformation ensembles using a multi-instance learning approach DV Zankov, M Matveieva, AV Nikonenko, RI Nugmanov, II Baskin, ... Journal of chemical information and modeling 61 (10), 4913-4923, 2021 | 29 | 2021 |
| Assessing different thiazolidine and thiazole based compounds as antileishmanial scaffolds E Schadich, A Kryshchyshyn-Dylevych, S Holota, P Polishchuk, P Džubak, ... Bioorganic & Medicinal Chemistry Letters 30 (23), 127616, 2020 | 29 | 2020 |
| 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 |
| QSAR analysis of poliovirus inhibition by dual combinations of antivirals EN Muratov, EV Varlamova, AG Artemenko, PG Polishchuk, ... Structural Chemistry 24 (5), 1665-1679, 2013 | 23 | 2013 |
