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Gilles MARCOU
Gilles MARCOU
Université de Strasbourg
Подтвержден адрес электронной почты в домене unistra.fr - Главная страница
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Процитировано
Процитировано
Год
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 (6), 533-554, 2011
4202011
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
4132007
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
2262008
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
2182010
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
1672009
ISIDA Property‐Labelled Fragment Descriptors
F Ruggiu, G Marcou, A Varnek, D Horvath
Molecular informatics 29 (12), 855-868, 2010
1232010
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
1222012
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
932008
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
882019
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
872015
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
842009
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
762020
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
662013
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
652015
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
562012
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 (12), 1087-1108, 2015
542015
An evolutionary optimizer of libsvm models
D Horvath, JB Brown, G Marcou, A Varnek
Challenges 5 (2), 450-472, 2014
542014
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
542011
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
512015
Predicting ligand binding modes from neural networks trained on protein–ligand interaction fingerprints
V Chupakhin, G Marcou, I Baskin, A Varnek, D Rognan
Journal of chemical information and modeling 53 (4), 763-772, 2013
482013
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