| 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 |
| 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 |
| Predicting ADME properties and side effects: the BioPrint approach CM Krejsa, D Horvath, SL Rogalski, JE Penzotti, B Mao, F Barbosa, ... Current opinion in drug discovery and development 6 (4), 470-480, 2003 | 258 | 2003 |
| 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 |
| 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 virtual screening approach applied to the search for trypanothione reductase inhibitors D Horvath Journal of medicinal chemistry 40 (15), 2412-2423, 1997 | 192 | 1997 |
| 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 |
| Pharmacophore-based virtual screening D Horvath Chemoinformatics and computational chemical biology, 261-298, 2011 | 117 | 2011 |
| Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces− a novel understanding of the molecular similarity principle in the context of … D Horvath, C Jeandenans Journal of chemical information and computer sciences 43 (2), 680-690, 2003 | 115 | 2003 |
| 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 | 110 | 2015 |
| Pin1: a therapeutic target in Alzheimer neurodegeneration M Hamdane, C Smet, AV Sambo, A Leroy, JM Wieruszeski, P Delobel, ... Journal of molecular neuroscience 19, 275-287, 2002 | 94 | 2002 |
| 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 | 89 | 2015 |
| Fuzzy tricentric pharmacophore fingerprints. 1. Topological fuzzy pharmacophore triplets and adapted molecular similarity scoring schemes F Bonachéra, B Parent, F Barbosa, N Froloff, D Horvath Journal of chemical information and modeling 46 (6), 2457-2477, 2006 | 87 | 2006 |
| 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 | 77 | 2015 |
| Evolution of commercially available compounds for HTS DM Volochnyuk, SV Ryabukhin, YS Moroz, O Savych, A Chuprina, ... Drug Discovery Today 24 (2), 390-402, 2019 | 75 | 2019 |
| From hit to lead. Combining two complementary methods for focused library design. Application to μ opiate ligands R Poulain, D Horvath, B Bonnet, C Eckhoff, B Chapelain, MC Bodinier, ... Journal of medicinal chemistry 44 (21), 3378-3390, 2001 | 72 | 2001 |
| 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 | 71 | 2015 |