Articles with public access mandates - Gilles MARCOULearn more
Not available anywhere: 3
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
Mandates: Fundação para a Ciência e a Tecnologia, Portugal
Benchmarking of BMDC assay and related QSAR study for identifying sensitizing chemicals
L Chedik, S Baybekov, G Marcou, F Cosnier, M Mourot-Bousquenaud, ...
Regulatory Toxicology and Pharmacology 149, 105623, 2024
Mandates: Agence Nationale de la Recherche
Kinetic solubility: Experimental and machine‐learning modeling perspectives
S Baybekov, P Llompart, G Marcou, P Gizzi, JL Galzi, P Ramos, O Saurel, ...
Molecular Informatics 43 (2), e202300216, 2024
Mandates: Agence Nationale de la Recherche
Available somewhere: 19
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
Mandates: US National Institutes of Health
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
Mandates: US Department of Energy, US National Institutes of Health, Federal Ministry …
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
Mandates: US Department of Energy, US National Institutes of Health
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
Mandates: US National Institutes of Health
Mapping of the Available Chemical Space versus the Chemical Universe of Lead‐Like Compounds
A Lin, D Horvath, V Afonina, G Marcou, JL Reymond, A Varnek
ChemMedChem 13 (6), 540-554, 2018
Mandates: European Commission
In silico mining for antimalarial structure-activity knowledge and discovery of novel antimalarial curcuminoids
B Viira, T Gendron, DA Lanfranchi, S Cojean, D Horvath, G Marcou, ...
Molecules 21 (7), 853, 2016
Mandates: European Commission
Multi-task generative topographic mapping in virtual screening
A Lin, D Horvath, G Marcou, B Beck, A Varnek
Journal of Computer-Aided Molecular Design 33, 331-343, 2019
Mandates: European Commission
QSAR modeling and chemical space analysis of antimalarial compounds
P Sidorov, B Viira, E Davioud-Charvet, U Maran, G Marcou, D Horvath, ...
Journal of Computer-Aided Molecular Design 31, 441-451, 2017
Mandates: European Commission
Comprehensive analysis of commercial fragment libraries
JR Imbernon, C Jacquemard, G Bret, G Marcou, E Kellenberger
RSC Medicinal Chemistry 13 (3), 300-310, 2022
Mandates: Agence Nationale de la Recherche
Parallel generative topographic mapping: an efficient approach for big data handling
A Lin, II Baskin, G Marcou, D Horvath, B Beck, A Varnek
Molecular Informatics 39 (12), 2000009, 2020
Mandates: European Commission
Diversifying chemical libraries with generative topographic mapping
A Lin, B Beck, D Horvath, G Marcou, A Varnek
Journal of Computer-Aided Molecular Design 34, 805-815, 2020
Mandates: European Commission
In silico Design, Virtual Screening and Synthesis of Novel Electrolytic Solvents
G Marcou, B Flamme, G Beck, A Chagnes, O Mokshyna, D Horvath, ...
Molecular Informatics 38 (10), 1900014, 2019
Mandates: Agence Nationale de la Recherche
A community effort in SARS‐CoV‐2 drug discovery
J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ...
Molecular Informatics 43 (1), e202300262, 2024
Mandates: AXA Research Fund, France
Rapid discrimination of neuromyelitis optica spectrum disorder and multiple sclerosis using machine learning on infrared spectra of sera
Y El Khoury, M Gebelin, J de Sèze, C Patte-Mensah, G Marcou, A Varnek, ...
International Journal of Molecular Sciences 23 (5), 2791, 2022
Mandates: National Institute of Health and Medical Research, France
AntiMalarial Mode of Action (AMMA) Database: Data Selection, Verification and Chemical Space Analysis
P Sidorov, E Davioud‐Charvet, G Marcou, D Horvath, A Varnek
Molecular Informatics 37 (9-10), 1800021, 2018
Mandates: European Commission
Dmso solubility assessment for fragment-based screening
S Baybekov, G Marcou, P Ramos, O Saurel, JL Galzi, A Varnek
Molecules 26 (13), 3950, 2021
Mandates: Agence Nationale de la Recherche
Implementation of a soft grading system for chemistry in a Moodle plugin
L Plyer, G Marcou, C Perves, R Schurhammer, A Varnek
Journal of Cheminformatics 14 (1), 72, 2022
Mandates: Agence Nationale de la Recherche
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