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ORCIDGilles 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)- [c1]Maxim Shevelev, Dragos Horvath, Gilles Marcou, Alexandre Varnek:
De Novo Drug Design - Do We Really Want to Be "Original"? - A Real-world Case Study on Colchicine-Site Tubulin Binders. ICANN (10) 2024: 15-30 - 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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