| 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 | 592 | 2011 |
| Optimizing fragment and scaffold docking by use of molecular interaction fingerprints G Marcou, D Rognan Journal of chemical information and modeling 47 (1), 195-207, 2007 | 482 | 2007 |
| 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 | 252 | 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 | 249 | 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 | 195 | 2009 |
| 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 | 155 | 2012 |
| ISIDA Property‐Labelled Fragment Descriptors F Ruggiu, G Marcou, A Varnek, D Horvath Molecular informatics 29 (12), 855-868, 2010 | 150 | 2010 |
| 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 | 137 | 2020 |
| 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 | 136 | 2019 |
| Hot-spots-guided receptor-based pharmacophores (HS-Pharm): a knowledge-based approach to identify ligand-anchoring atoms in protein cavities and prioritize structure-based … C Barillari, G Marcou, D Rognan Journal of chemical information and modeling 48 (7), 1396-1410, 2008 | 121 | 2008 |
| Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge HA Gaspar, II Baskin, G Marcou, D Horvath, A Varnek Journal of chemical information and modeling 55 (1), 84-94, 2015 | 109 | 2015 |
| Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients A Varnek, C Gaudin, G Marcou, I Baskin, AK Pandey, IV Tetko Journal of chemical information and modeling 49 (1), 133-144, 2009 | 103 | 2009 |
| Expert system for predicting reaction conditions: the Michael reaction case G Marcou, J Aires de Sousa, DARS Latino, A de Luca, D Horvath, ... Journal of chemical information and modeling 55 (2), 239-250, 2015 | 87 | 2015 |
| CATMoS: collaborative acute toxicity modeling suite K Mansouri, AL Karmaus, J Fitzpatrick, G Patlewicz, P Pradeep, D Alberga, ... Environmental health perspectives 129 (4), 047013, 2021 | 83 | 2021 |
| GTM‐Based QSAR Models and Their Applicability Domains HA Gaspar, II Baskin, G Marcou, D Horvath, A Varnek Molecular informatics 34 (6‐7), 348-356, 2015 | 75 | 2015 |
| An evolutionary optimizer of libsvm models D Horvath, JB Brown, G Marcou, A Varnek Challenges 5 (2), 450-472, 2014 | 71 | 2014 |
| Generative topographic mapping-based classification models and their applicability domain: Application to the biopharmaceutics drug disposition classification system (BDDCS) HA Gaspar, G Marcou, D Horvath, A Arault, S Lozano, P Vayer, A Varnek Journal of chemical information and modeling 53 (12), 3318-3325, 2013 | 71 | 2013 |
| Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds P Sidorov, H Gaspar, G Marcou, A Varnek, D Horvath Journal of computer-aided molecular design 29, 1087-1108, 2015 | 69 | 2015 |
| 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 | 69 | 2012 |
| In silico design of new ionic liquids based on quantitative structure− property relationship models of ionic liquid viscosity I Billard, G Marcou, A Ouadi, A Varnek The Journal of Physical Chemistry B 115 (1), 93-98, 2011 | 61 | 2011 |
Alexandre VarnekProfessor of Chemistry, University of StrasbourgVerified email at unistra.fr
