Works by Marcou, Gilles

Results: 52

An Evolutionary Optimizer of libsvm Models.

Published in:

Challenges (20781547), 2014, v. 5, n. 2, p. 450, doi. 10.3390/challe5020450

By:

Horvath, Dragos;
Brown, J. B.;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Implementation of a soft grading system for chemistry in a Moodle plugin.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00645-0

By:

Plyer, Louis;
Marcou, Gilles;
Perves, Céline;
Schurhammer, Rachel;
Varnek, Alexandre

Publication type:

Article

In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes.

Published in:

Molecules, 2022, v. 27, n. 17, p. 5400, doi. 10.3390/molecules27175400

By:

Rayevsky, Alexey V.;
Poturai, Andrii S.;
Kravets, Iryna O.;
Pashenko, Alexander E.;
Borisova, Tatiana A.;
Tolstanova, Ganna M.;
Volochnyuk, Dmitriy M.;
Borysko, Petro O.;
Vadzyuk, Olga B.;
Alieksieieva, Diana O.;
Zabolotna, Yuliana;
Klimchuk, Olga;
Horvath, Dragos;
Marcou, Gilles;
Ryabukhin, Sergey V.;
Varnek, Alexandre

Publication type:

Article

DMSO Solubility Assessment for Fragment-Based Screening.

Published in:

Molecules, 2021, v. 26, n. 13, p. 3950, doi. 10.3390/molecules26133950

By:

Baybekov, Shamkhal;
Marcou, Gilles;
Ramos, Pascal;
Saurel, Olivier;
Galzi, Jean-Luc;
Varnek, Alexandre

Publication type:

Article

Generative Topographic Mapping of the Docking Conformational Space.

Published in:

Molecules, 2019, v. 24, n. 12, p. 2269, doi. 10.3390/molecules24122269

By:

Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids.

Published in:

Molecules, 2016, v. 21, n. 7, p. 853, doi. 10.3390/molecules21070853

By:

Viira, Birgit;
Gendron, Thibault;
Lanfranchi, Don Antoine;
Cojean, Sandrine;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre;
Maes, Louis;
Maran, Uko;
Loiseau, Philippe M.;
Davioud-Charvet, Elisabeth

Publication type:

Article

S4MPLE--Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking.

Published in:

Molecules, 2015, v. 20, n. 5, p. 8997, doi. 10.3390/molecules20058997

By:

Hoffer, Laurent;
Chira, Camelia;
Marcou, Gilles;
Varnek, Alexandre;
Horvath, Dragos

Publication type:

Article

Discovery of novel chemical reactions by deep generative recurrent neural network.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-81889-y

By:

Bort, William;
Baskin, Igor I.;
Gimadiev, Timur;
Mukanov, Artem;
Nugmanov, Ramil;
Sidorov, Pavel;
Marcou, Gilles;
Horvath, Dragos;
Klimchuk, Olga;
Madzhidov, Timur;
Varnek, Alexandre

Publication type:

Article

From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization.

Published in:

Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400265

By:

Orlov, Alexey A.;
Akhmetshin, Tagir N.;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

The freedom space – a new set of commercially available molecules for hit discovery.

Published in:

Molecular Informatics, 2024, v. 43, n. 12, p. 1, doi. 10.1002/minf.202400114

By:

Protopopov, Mykola V.;
Tararina, Valentyna V.;
Bonachera, Fanny;
Dzyuba, Igor M.;
Kapeliukha, Anna;
Hlotov, Serhii;
Chuk, Oleksii;
Marcou, Gilles;
Klimchuk, Olga;
Horvath, Dragos;
Yeghyan, Erik;
Savych, Olena;
Tarkhanova, Olga O.;
Varnek, Alexandre;
Moroz, Yurii S.

Publication type:

Article

Predicting S. aureus antimicrobial resistance with interpretable genomic space maps.

Published in:

Molecular Informatics, 2024, v. 43, n. 5, p. 1, doi. 10.1002/minf.202300263

By:

Pikalyova, Karina;
Orlov, Alexey;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Kinetic solubility: Experimental and machine‐learning modeling perspectives.

Published in:

Molecular Informatics, 2024, v. 43, n. 2, p. 1, doi. 10.1002/minf.202300216

By:

Baybekov, Shamkhal;
Llompart, Pierre;
Marcou, Gilles;
Gizzi, Patrick;
Galzi, Jean‐Luc;
Ramos, Pascal;
Saurel, Olivier;
Bourban, Claire;
Minoletti, Claire;
Varnek, Alexandre

Publication type:

Article

French dispatch: GTM‐based analysis of the Chimiothèque Nationale Chemical Space.

Published in:

Molecular Informatics, 2023, v. 42, n. 4, p. 1, doi. 10.1002/minf.202200208

By:

Oleneva, Polina;
Zabolotna, Yuliana;
Horvath, Dragos;
Marcou, Gilles;
Bonachera, Fanny;
Varnek, Alexandre

Publication type:

Article

Exploration of the Chemical Space of DNA‐encoded Libraries.

Published in:

Molecular Informatics, 2022, v. 41, n. 6, p. 1, doi. 10.1002/minf.202100289

By:

Pikalyova, Regina;
Zabolotna, Yuliana;
Volochnyuk, Dmitriy M.;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

NP Navigator: A New Look at the Natural Product Chemical Space.

Published in:

Molecular Informatics, 2021, v. 40, n. 9, p. 1, doi. 10.1002/minf.202100068

By:

Zabolotna, Yuliana;
Ertl, Peter;
Horvath, Dragos;
Bonachera, Fanny;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Visualization and Analysis of the REACH‐chemical Space with Generative Topographic Mapping.

Published in:

Molecular Informatics, 2021, v. 40, n. 4, p. 1, doi. 10.1002/minf.202000232

By:

Lunghini, Filippo;
Gilles, Marcou;
Azam, Philippe;
Enrici, Marie‐Hélène;
Van Miert, Erik;
Varnek, Alexandre

Publication type:

Article

A Chemographic Audit of anti‐Coronavirus Structure‐activity Information from Public Databases (ChEMBL).

Published in:

Molecular Informatics, 2020, v. 39, n. 12, p. 1, doi. 10.1002/minf.202000080

By:

Horvath, Dragos;
Orlov, Alexey;
Osolodkin, Dmitry I.;
Ishmukhametov, Aydar A.;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Parallel Generative Topographic Mapping: An Efficient Approach for Big Data Handling.

Published in:

Molecular Informatics, 2020, v. 39, n. 12, p. 1, doi. 10.1002/minf.202000009

By:

Lin, Arkadii;
Baskin, Igor I.;
Marcou, Gilles;
Horvath, Dragos;
Beck, Bernd;
Varnek, Alexandre

Publication type:

Article

Application of the mol2vec Technology to Large‐size Data Visualization and Analysis.

Published in:

Molecular Informatics, 2020, v. 39, n. 6, p. 1, doi. 10.1002/minf.201900170

By:

Shibayama, Shojiro;
Marcou, Gilles;
Horvath, Dragos;
Baskin, Igor I.;
Funatsu, Kimito;
Varnek, Alexandre

Publication type:

Article

Classification of Metal Binders by Naïve Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble Modeling.

Published in:

Molecular Informatics, 2019, v. 38, n. 6, p. N.PAG, doi. 10.1002/minf.201900002

By:

Solov'ev, Vitaly;
Tsivadze, Aslan;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Predictive Models for Kinetic Parameters of Cycloaddition Reactions.

Published in:

Molecular Informatics, 2019, v. 38, n. 1/2, p. N.PAG, doi. 10.1002/minf.201800077

By:

Glavatskikh, Marta;
Madzhidov, Timur;
Horvath, Dragos;
Nugmanov, Ramil;
Gimadiev, Timur;
Malakhova, Daria;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria.

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800056

By:

Glavatskikh, Marta;
Madzhidov, Timur;
Baskin, Igor I.;
Horvath, Dragos;
Nugmanov, Ramil;
Gimadiev, Timur;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

AntiMalarial Mode of Action (AMMA) Database: Data Selection, Verification and Chemical Space Analysis.

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800021

By:

Sidorov, Pavel;
Davioud‐Charvet, Elisabeth;
Marcou, Gilles;
Horvath, Dragos;
Varnek, Alexandre

Publication type:

Article

Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700115

By:

Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Transductive Ridge Regression in Structure‐activity Modeling.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700112

By:

Marcou, Gilles;
Delouis, Grace;
Mokshyna, Olena;
Horvath, Dragos;
Lachiche, Nicolas;
Varnek, Alexandre

Publication type:

Article

Generative Topographic Mapping of Conformational Space.

Published in:

Molecular Informatics, 2017, v. 36, n. 10, p. n/a, doi. 10.1002/minf.201700036

By:

Horvath, Dragos;
Baskin, Igor;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds.

Published in:

Molecular Informatics, 2016, v. 35, n. 11/12, p. 629, doi. 10.1002/minf.201600070

By:

Glavatskikh, Marta;
Madzhidov, Timur;
Solov'ev, Vitaly;
Marcou, Gilles;
Horvath, Dragos;
Varnek, Alexandre

Publication type:

Article

Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules.

Published in:

Molecular Informatics, 2016, v. 35, n. 2, p. 70, doi. 10.1002/minf.201500116

By:

Glavatskikh, Marta;
Madzhidov, Timur;
Solov'ev, Vitaly;
Marcou, Gilles;
Horvath, Dragos;
Graton, Jérôme;
Le Questel, Jean‐Yves;
Varnek, Alexandre

Publication type:

Article

Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules.

Published in:

Molecular Informatics, 2014, v. 33, n. 6/7, p. 477, doi. 10.1002/minf.201400032

By:

Ruggiu, Fiorella;
Solov'ev, Vitaly;
Marcou, Gilles;
Horvath, Dragos;
Graton, Jérôme;
Le Questel, Jean‐Yves;
Varnek, Alexandre

Publication type:

Article

ISIDA Property-Labelled Fragment Descriptors.

Published in:

Molecular Informatics, 2010, v. 29, n. 12, p. 855, doi. 10.1002/minf.201000099

By:

Ruggiu, Fiorella;
Marcou, Gilles;
Varnek, Alexandre;
Horvath, Dragos

Publication type:

Article

Diversifying chemical libraries with generative topographic mapping.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 7, p. 805, doi. 10.1007/s10822-019-00215-x

By:

Lin, Arkadii;
Beck, Bernd;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Multi-task generative topographic mapping in virtual screening.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 3, p. 331, doi. 10.1007/s10822-019-00188-x

By:

Lin, Arkadii;
Horvath, Dragos;
Marcou, Gilles;
Beck, Bernd;
Varnek, Alexandre

Publication type:

Article

Rescoring of docking poses under Occam’s Razor: are there simpler solutions?

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 9, p. 877, doi. 10.1007/s10822-018-0155-5

By:

Zhenin, Michael;
Bahia, Malkeet Singh;
Senderowitz, Hanoch;
Marcou, Gilles;
Varnek, Alexandre;
Horvath, Dragos

Publication type:

Article

QSAR modeling and chemical space analysis of antimalarial compounds.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 5, p. 441, doi. 10.1007/s10822-017-0019-4

By:

Sidorov, Pavel;
Viira, Birgit;
Maran, Uko;
Davioud-Charvet, Elisabeth;
Marcou, Gilles;
Horvath, Dragos;
Varnek, Alexandre

Publication type:

Article

Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds.

Published in:

Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 12, p. 1087, doi. 10.1007/s10822-015-9882-z

By:

Sidorov, Pavel;
Gaspar, Helena;
Marcou, Gilles;
Varnek, Alexandre;
Horvath, Dragos

Publication type:

Article

Computational chemogenomics: Is it more than inductive transfer?

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 6, p. 597, doi. 10.1007/s10822-014-9743-1

By:

Brown, J.;
Okuno, Yasushi;
Marcou, Gilles;
Varnek, Alexandre;
Horvath, Dragos

Publication type:

Article

An update of skin permeability data based on a systematic review of recent research.

Published in:

Scientific Data, 2024, v. 11, n. 1, p. 1, doi. 10.1038/s41597-024-03026-4

By:

Chedik, Lisa;
Baybekov, Shamkhal;
Cosnier, Frédéric;
Marcou, Gilles;
Varnek, Alexandre;
Champmartin, Catherine

Publication type:

Article

Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling.

Published in:

Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00889-y

By:

Plyer, Louis;
Marcou, Gilles;
Perves, Céline;
Bonachera, Fanny;
Varnek, Alexander

Publication type:

Article

Mapping of the Available Chemical Space versus the Chemical Universe of Lead‐Like Compounds.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 540, doi. 10.1002/cmdc.201700561

By:

Lin, Arkadii;
Horvath, Dragos;
Afonina, Valentina;
Marcou, Gilles;
Reymond, Jean‐Louis;
Varnek, Alexandre

Publication type:

Article

An affordable, programmable and interactive continuous flow Photoreactor setup for undergraduate organic synthetic teaching labs.

Published in:

Journal of Flow Chemistry, 2024, v. 14, n. 1, p. 349, doi. 10.1007/s41981-023-00306-9

By:

Domański, Michał;
Marcou, Gilles;
Barham, Joshua P.

Publication type:

Article

Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites.

Published in:

ChemMedChem, 2016, v. 11, n. 12, p. 1339, doi. 10.1002/cmdc.201600009

By:

Sidorov, Pavel;
Desta, Israel;
Chessé, Matthieu;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre;
Davioud‐Charvet, Elisabeth;
Elhabiri, Mourad

Publication type:

Article

Design of a General-Purpose European Compound Screening Library for EU-OPENSCREEN.

Published in:

ChemMedChem, 2014, v. 9, n. 10, p. 2309, doi. 10.1002/cmdc.201402126

By:

Horvath, Dragos;
Lisurek, Michael;
Rupp, Bernd;
Kühne, Ronald;
Specker, Edgar;
von Kries, Jens;
Rognan, Didier;
Andersson, C. David;
Almqvist, Fredrik;
Elofsson, Mikael;
Enqvist, Per‐Anders;
Gustavsson, Anna‐Lena;
Remez, Nikita;
Mestres, Jordi;
Marcou, Gilles;
Varnek, Alexander;
Hibert, Marcel;
Quintana, Jordi;
Frank, Ronald

Publication type:

Article

A unified approach to the applicability domain problem of QSAR models.

Published in:

2010

By:

Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Abstract

Molecular Similarity Perception Based on Machine-Learning Models.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 11, p. 6114, doi. 10.3390/ijms23116114

By:

Gandini, Enrico;
Marcou, Gilles;
Bonachera, Fanny;
Varnek, Alexandre;
Pieraccini, Stefano;
Sironi, Maurizio

Publication type:

Article

Rapid Discrimination of Neuromyelitis Optica Spectrum Disorder and Multiple Sclerosis Using Machine Learning on Infrared Spectra of Sera.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 5, p. 2791, doi. 10.3390/ijms23052791

By:

El Khoury, Youssef;
Gebelin, Marie;
de Sèze, Jérôme;
Patte-Mensah, Christine;
Marcou, Gilles;
Varnek, Alexandre;
Mensah-Nyagan, Ayikoé-Guy;
Hellwig, Petra;
Collongues, Nicolas

Publication type:

Article

Electrochemical Properties of Substituted 2-Methyl-1,4-Naphthoquinones: Redox Behavior Predictions.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 8, p. 3415, doi. 10.1002/chem.201403703

By:

Elhabiri, Mourad;
Sidorov, Pavel;
Cesar ‐ Rodo, Elena;
Marcou, Gilles;
Lanfranchi, Don Antoine;
Davioud ‐ Charvet, Elisabeth;
Horvath, Dragos;
Varnek, Alexandre

Publication type:

Article

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 6, p. 533, doi. 10.1007/s10822-011-9440-2

By:

Sushko, Iurii;
Novotarskyi, Sergii;
Körner, Robert;
Pandey, Anil;
Rupp, Matthias;
Teetz, Wolfram;
Brandmaier, Stefan;
Abdelaziz, Ahmed;
Prokopenko, Volodymyr V.;
Tanchuk, Vsevolod Y.;
Todeschini, Roberto;
Varnek, Alexandre;
Marcou, Gilles;
Ertl, Peter;
Potemkin, Vladimir;
Grishina, Maria;
Gasteiger, Johann;
Schwab, Christof;
Baskin, Igor I.;
Palyulin, Vladimir A.

Publication type:

Article

Local neighborhood behavior in a combinatorial library context.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 3, p. 237, doi. 10.1007/s10822-011-9416-2

By:

Horvath, Dragos;
Koch, Christian;
Schneider, Gisbert;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

The use of three-dimensional similarity in assessing the risk of cross-reactivity between carbamazepine and psychotropic drugs.

Published in:

European Journal of Clinical Pharmacology, 2014, v. 70, n. 4, p. 495, doi. 10.1007/s00228-013-1627-0

By:

Louarn, Eric;
Barbaud, Annick;
Trechot, Philippe;
Marcou, Gilles;
Lepoittevin, Jean-Pierre

Publication type:

Article

Computational screening methodology identifies effective solvents for CO<sub>2</sub> capture.

Published in:

Communications Chemistry, 2022, v. 5, n. 1, p. 1, doi. 10.1038/s42004-022-00654-y

By:

Orlov, Alexey A.;
Valtz, Alain;
Coquelet, Christophe;
Rozanska, Xavier;
Wimmer, Erich;
Marcou, Gilles;
Horvath, Dragos;
Poulain, Bénédicte;
Varnek, Alexandre;
de Meyer, Frédérick

Publication type:

Article