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Gilles Marcou
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2020 – today
- 2024
- [j42]Louis Plyer, Gilles Marcou
, Céline Perves, Fanny Bonachéra
, Alexander Varnek
:
Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling. J. Cheminformatics 16(1): 90 (2024) - 2023
- [j41]Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath
, Gilles Marcou
, Alexandre Varnek
:
Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case. J. Chem. Inf. Model. 63(13): 4042-4055 (2023) - [j40]Giuseppe Lamanna
, Pietro Delre
, Gilles Marcou
, Michele Saviano
, Alexandre Varnek
, Dragos Horvath
, Giuseppe Felice Mangiatordi
:
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design. J. Chem. Inf. Model. 63(16): 5107-5119 (2023) - [j39]Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath
, Gilles Marcou
, Alexandre Varnek
:
Meta-GTM: Visualization and Analysis of the Chemical Library Space. J. Chem. Inf. Model. 63(17): 5571-5582 (2023) - 2022
- [j38]Karina Pikalyova, Alexey Orlov, Arkadii I. Lin
, Olga A. Tarasova
, Gilles Marcou
, Dragos Horvath
, Vladimir Poroikov
, Alexandre Varnek
:
HIV-1 drug resistance profiling using amino acid sequence space cartography. Bioinform. 38(8): 2307-2314 (2022) - [j37]Louis Plyer
, Gilles Marcou
, Céline Perves, Rachel Schurhammer
, Alexandre Varnek:
Implementation of a soft grading system for chemistry in a Moodle plugin. J. Cheminformatics 14(1): 72 (2022) - [j36]Yuliana Zabolotna
, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin
, Kostiantyn Gavrylenko, Dragos Horvath
, Olga Klimchuk, Oleksandr Oksiuta, Gilles Marcou
, Alexandre Varnek
:
SynthI: A New Open-Source Tool for Synthon-Based Library Design. J. Chem. Inf. Model. 62(9): 2151-2163 (2022) - [j35]Yuliana Zabolotna
, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin
, Dragos Horvath
, Konstantin S. Gavrilenko, Gilles Marcou
, Yurii S. Moroz, Oleksandr Oksiuta, Alexandre Varnek
:
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry. J. Chem. Inf. Model. 62(9): 2171-2185 (2022) - [j34]Yuliana Zabolotna
, Fanny Bonachéra, Dragos Horvath
, Arkadii I. Lin, Gilles Marcou
, Olga Klimchuk, Alexandre Varnek
:
Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery. J. Chem. Inf. Model. 62(18): 4537-4548 (2022) - [j33]William Bort, Daniyar Mazitov
, Dragos Horvath
, Fanny Bonachéra, Arkadii I. Lin, Gilles Marcou
, Igor I. Baskin
, Timur I. Madzhidov
, Alexandre Varnek
:
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. J. Chem. Inf. Model. 62(22): 5471-5484 (2022) - 2021
- [j32]Yuliana Zabolotna
, Arkadii I. Lin
, Dragos Horvath
, Gilles Marcou
, Dmitriy M. Volochnyuk, Alexandre Varnek
:
Chemography: Searching for Hidden Treasures. J. Chem. Inf. Model. 61(1): 179-188 (2021) - 2020
- [j31]Arkadii I. Lin
, Bernd Beck, Dragos Horvath, Gilles Marcou
, Alexandre Varnek
:
Diversifying chemical libraries with generative topographic mapping. J. Comput. Aided Mol. Des. 34(7): 805-815 (2020) - [j30]Dragos Horvath
, Gilles Marcou
, Alexandre Varnek
:
"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry. J. Chem. Inf. Model. 60(6): 2951-2965 (2020) - [j29]Dragos Horvath
, Gilles Marcou
, Alexandre Varnek
:
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control. J. Chem. Inf. Model. 60(12): 6020-6032 (2020)
2010 – 2019
- 2019
- [j28]Arkadii I. Lin
, Dragos Horvath, Gilles Marcou
, Bernd Beck, Alexandre Varnek
:
Multi-task generative topographic mapping in virtual screening. J. Comput. Aided Mol. Des. 33(3): 331-343 (2019) - [j27]Iuri Casciuc, Yuliana Zabolotna
, Dragos Horvath
, Gilles Marcou
, Jürgen Bajorath
, Alexandre Varnek
:
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required? J. Chem. Inf. Model. 59(1): 564-572 (2019) - [j26]Boris Sattarov
, Igor I. Baskin
, Dragos Horvath
, Gilles Marcou
, Esben Jannik Bjerrum
, Alexandre Varnek
:
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. J. Chem. Inf. Model. 59(3): 1182-1196 (2019) - 2018
- [j25]Michael Zhenin, Malkeet Singh Bahia, Gilles Marcou
, Alexandre Varnek, Hanoch Senderowitz, Dragos Horvath
:
Rescoring of docking poses under Occam's Razor: are there simpler solutions? J. Comput. Aided Mol. Des. 32(9): 877-888 (2018) - 2017
- [j24]Pavel Sidorov
, Birgit Viira, Elisabeth Davioud-Charvet
, Uko Maran
, Gilles Marcou
, Dragos Horvath, Alexandre Varnek
:
QSAR modeling and chemical space analysis of antimalarial compounds. J. Comput. Aided Mol. Des. 31(5): 441-451 (2017) - 2016
- [j23]Gilles Marcou
, Dragos Horvath, Alexandre Varnek:
Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks. J. Chem. Inf. Model. 56(1): 6-11 (2016) - [j22]Kyrylo Klimenko
, Gilles Marcou
, Dragos Horvath, Alexandre Varnek:
Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set. J. Chem. Inf. Model. 56(8): 1438-1454 (2016) - [j21]Dragos Horvath, Gilles Marcou
, Alexandre Varnek, Shilva Kayastha, Antonio de la Vega de León
, Jürgen Bajorath:
Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression. J. Chem. Inf. Model. 56(9): 1631-1640 (2016) - 2015
- [j20]Pavel Sidorov
, Héléna A. Gaspar
, Gilles Marcou
, Alexandre Varnek, Dragos Horvath:
Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds. J. Comput. Aided Mol. Des. 29(12): 1087-1108 (2015) - [j19]Héléna A. Gaspar
, Igor I. Baskin
, Gilles Marcou
, Dragos Horvath, Alexandre Varnek:
Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge. J. Chem. Inf. Model. 55(1): 84-94 (2015) - [j18]Gilles Marcou
, João Aires-de-Sousa
, Diogo A. R. S. Latino, Aurélie de Luca, Dragos Horvath, V. Rietsch, Alexandre Varnek:
Expert System for Predicting Reaction Conditions: The Michael Reaction Case. J. Chem. Inf. Model. 55(2): 239-250 (2015) - [j17]Héléna A. Gaspar
, Igor I. Baskin
, Gilles Marcou
, Dragos Horvath, Alexandre Varnek:
Stargate GTM: Bridging Descriptor and Activity Spaces. J. Chem. Inf. Model. 55(11): 2403-2410 (2015) - 2014
- [j16]J. B. Brown, Yasushi Okuno, Gilles Marcou
, Alexandre Varnek, Dragos Horvath:
Computational chemogenomics: Is it more than inductive transfer? J. Comput. Aided Mol. Des. 28(6): 597-618 (2014) - 2013
- [j15]Vladimir I. Chupakhin
, Gilles Marcou
, Igor I. Baskin
, Alexandre Varnek, Didier Rognan:
Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints. J. Chem. Inf. Model. 53(4): 763-772 (2013) - [j14]Dragos Horvath, Gilles Marcou
, Alexandre Varnek:
Do Not Hesitate to Use Tversky - and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors. J. Chem. Inf. Model. 53(7): 1543-1562 (2013) - [j13]Héléna A. Gaspar
, Gilles Marcou
, Dragos Horvath, Alban Arrault, Sylvain Lozano, Philippe Vayer, Alexandre Varnek:
Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS). J. Chem. Inf. Model. 53(12): 3318-3325 (2013) - 2012
- [j12]Aurélie de Luca, Dragos Horvath, Gilles Marcou
, Vitaly P. Solov'ev
, Alexandre Varnek:
Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches. J. Chem. Inf. Model. 52(9): 2325-2338 (2012) - [j11]Christophe Muller
, Gilles Marcou
, Dragos Horvath, João Aires-de-Sousa
, Alexandre Varnek:
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms. J. Chem. Inf. Model. 52(12): 3116-3122 (2012) - 2011
- [j10]Dragos Horvath, Christian J. Koch, Gisbert Schneider
, Gilles Marcou
, Alexandre Varnek:
Local neighborhood behavior in a combinatorial library context. J. Comput. Aided Mol. Des. 25(3): 237-252 (2011) - [j9]Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Matthias Rupp
, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Yu. Tanchuk, Roberto Todeschini
, Alexandre Varnek, Gilles Marcou
, Peter Ertl
, Vladimir Potemkin
, Maria A. Grishina
, Johann Gasteiger, Christof H. Schwab, Igor I. Baskin
, Vladimir A. Palyulin
, Eugene V. Radchenko
, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa
, Qing-You Zhang, Andreas Bender, Florian Nigsch
, Luc Patiny
, Antony J. Williams
, Valery Tkachenko, Igor V. Tetko
:
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comput. Aided Mol. Des. 25(6): 533-554 (2011) - [j8]Iurii Sushko, Anil Kumar Pandey, Sergii Novotarskyi, Robert Körner, Matthias Rupp, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Yu. Tanchuk, Roberto Todeschini
, Alexandre Varnek, Gilles Marcou
, Peter Ertl, Vladimir Potemkin, Maria A. Grishina
, Johann Gasteiger, Igor I. Baskin
, Vladimir A. Palyulin, Eugene V. Radchenko, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa
, Qing-You Zhang, Andreas Bender, Florian Nigsch
, Luc Patiny
, Antony J. Williams
, Valery Tkachenko, Igor V. Tetko
:
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Cheminformatics 3(S-1): 20 (2011) - 2010
- [j7]Dragos Horvath, Gilles Marcou, Alexandre Varnek:
A unified approach to the applicability domain problem of QSAR models. J. Cheminformatics 2(S-1): 6 (2010) - [j6]Gilles Marcou, Nicolas Lachiche, L. Brillet, J.-M. Paris, Alexandre Varnek:
Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset. J. Cheminformatics 2(S-1): 30 (2010) - [j5]Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov, Jiazhong Li, Paola Gramatica
, Katja Hansen, Timon Schroeter, Klaus-Robert Müller
, Lili Xi, Huanxiang Liu
, Xiaojun Yao, Tomas Öberg
, Farhad Hormozdiari, Phuong Dao, Süleyman Cenk Sahinalp, Roberto Todeschini
, Pavel G. Polishchuk
, Anatoly G. Artemenko
, Victor Kuzmin, Todd Martin
, Douglas M. Young, Denis Fourches
, Eugene N. Muratov, Alexander Tropsha, Igor I. Baskin
, Dragos Horvath, Gilles Marcou
, Christophe Muller
, Alexandre Varnek, Volodymyr V. Prokopenko, Igor V. Tetko
:
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. 50(12): 2094-2111 (2010)
2000 – 2009
- 2009
- [j4]Alexandre Varnek, Cédric Gaudin, Gilles Marcou
, Igor I. Baskin
, Anil Kumar Pandey, Igor V. Tetko
:
Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients. J. Chem. Inf. Model. 49(1): 133-144 (2009) - [j3]Dragos Horvath, Gilles Marcou
, Alexandre Varnek:
Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models. J. Chem. Inf. Model. 49(7): 1762-1776 (2009) - 2008
- [j2]Caterina Barillari
, Gilles Marcou
, Didier Rognan:
Hot-Spots-Guided Receptor-Based Pharmacophores (HS-Pharm): A Knowledge-Based Approach to Identify Ligand-Anchoring Atoms in Protein Cavities and Prioritize Structure-Based Pharmacophores. J. Chem. Inf. Model. 48(7): 1396-1410 (2008) - 2007
- [j1]Gilles Marcou
, Didier Rognan:
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints. J. Chem. Inf. Model. 47(1): 195-207 (2007)
Coauthor Index
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last updated on 2024-08-23 18:28 CEST by the dblp team
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