| QSAR modeling: where have you been? Where are you going to? A Cherkasov, EN Muratov, D Fourches, A Varnek, II Baskin, M Cronin, ... Journal of medicinal chemistry 57 (12), 4977-5010, 2014 | 2032 | 2014 |
| QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... Chemical Society Reviews 49 (11), 3525-3564, 2020 | 715 | 2020 |
| Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ... Journal of computer-aided molecular design 25, 533-554, 2011 | 648 | 2011 |
| 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 | 629 | 2013 |
| Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable … IV Tetko, I Sushko, AK Pandey, H Zhu, A Tropsha, E Papa, T Oberg, ... Journal of chemical information and modeling 48 (9), 1733-1746, 2008 | 459 | 2008 |
| Chemoinformatics Approaches to Virtual Screening DA Filimonov, VV Poroikov, A Varnek, A Tropsha Cambridge: Royal Society of Chemistry, 2008 | 377* | 2008 |
| Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis H Zhu, A Tropsha, D Fourches, A Varnek, E Papa, P Gramatica, T Oberg, ... Journal of chemical information and modeling 48 (4), 766-784, 2008 | 343 | 2008 |
| CERAPP: collaborative estrogen receptor activity prediction project K Mansouri, A Abdelaziz, A Rybacka, A Roncaglioni, A Tropsha, A Varnek, ... Environmental health perspectives 124 (7), 1023-1033, 2016 | 335 | 2016 |
| Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures A Varnek, D Fourches, F Hoonakker, VP Solov’ev Journal of computer-aided molecular design 19, 693-703, 2005 | 285 | 2005 |
| Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis? A Varnek, I Baskin Journal of chemical information and modeling 52 (6), 1413-1437, 2012 | 281 | 2012 |
| 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 | 274 | 2010 |
| ISIDA-Platform for virtual screening based on fragment and pharmacophoric descriptors A Varnek, D Fourches, D Horvath, O Klimchuk, C Gaudin, P Vayer, ... Current Computer-Aided Drug Design 4 (3), 191, 2008 | 255 | 2008 |
| Chemoinformatics Approaches to Virtual Screening II Baskin, A Varnek Cambridge: RSC Publ, 2008 | 237* | 2008 |
| Predicting the predictability: a unified approach to the applicability domain problem of QSAR models H Dragos, M Gilles, V Alexandre Journal of chemical information and modeling 49 (7), 1762-1776, 2009 | 204 | 2009 |
| A critical overview of computational approaches employed for COVID-19 drug discovery EN Muratov, R Amaro, CH Andrade, N Brown, S Ekins, D Fourches, ... Chemical Society Reviews 50 (16), 9121-9151, 2021 | 179 | 2021 |
| Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points? A Varnek, N Kireeva, IV Tetko, II Baskin, VP Solov'ev Journal of chemical information and modeling 47 (3), 1111-1122, 2007 | 179 | 2007 |
| CoMPARA: collaborative modeling project for androgen receptor activity K Mansouri, N Kleinstreuer, AM Abdelaziz, D Alberga, VM Alves, ... Environmental Health Perspectives 128 (2), 027002, 2020 | 159 | 2020 |
| Generative topographic mapping (GTM): universal tool for data visualization, structure‐activity modeling and dataset comparison N Kireeva, II Baskin, HA Gaspar, D Horvath, G Marcou, A Varnek Molecular informatics 31 (3‐4), 301-312, 2012 | 159 | 2012 |
| ISIDA Property‐Labelled Fragment Descriptors F Ruggiu, G Marcou, A Varnek, D Horvath Molecular informatics 29 (12), 855-868, 2010 | 156 | 2010 |
| De novo molecular design by combining deep autoencoder recurrent neural networks with generative topographic mapping B Sattarov, II Baskin, D Horvath, G Marcou, EJ Bjerrum, A Varnek Journal of chemical information and modeling 59 (3), 1182-1196, 2019 | 151 | 2019 |
Igor I. BaskinDepartment of Materials Science and Engineering, Technion - Israel Institute of TechnologyVerified email at technion.ac.il