Alexander Varnek (A Varnek, Alexandre Varnek)

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 76

Top Topics

Antimicrobial Resistance

Machine Learning

Molecular Dynamics

Top Venues

Journal of chemical information and modeling

Molecular informatics

Scientific data

SAR and QSAR in environmental research

This page only lists publications with an associated author ORCID identifier.

Publications

P Llompart, C Minoletti, S Baybekov, D Horvath, Gilles Marcou, Alexander Varnek
Will we ever be able to accurately predict solubility? Scientific data 11 (1) (2024)
Lisa Chedik, Shamkhal Baybekov, Frédéric Cosnier, Gilles Marcou, Alexander Varnek, Catherine Champmartin
An update of skin permeability data based on a systematic review of recent research. Scientific data 11 (1) (2024)
Philippe Gantzer, Ruben Staub, Yu Harabuchi, Satoshi Maeda, Alexander Varnek
Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst. Molecular informatics (2024)
P Llompart, C Minoletti, S Baybekov, D Horvath, Gilles Marcou, Alexander Varnek
Will we ever be able to accurately predict solubility? Scientific data 11 (1) (2024)
Shamkhal Baybekov, Pierre Llompart, Gilles Marcou, Patrick Gizzi, Jean-Luc Galzi, Pascal Ramos, Olivier Saurel, Claire Bourban, Claire Minoletti, Alexander Varnek
Kinetic solubility: Experimental and machine-learning modeling perspectives. Molecular informatics 43 (2) (2024)
Karina Pikalyova, Alexey A Orlov, Dragos Horvath, Gilles Marcou, Alexander Varnek
Predicting S. aureus antimicrobial resistance with interpretable genomic space maps. Molecular informatics (2024)
Louis Plyer, Gilles Marcou, Céline Perves, Fanny Bonachera, Alexander Varnek
Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling. Journal of cheminformatics 16 (1) (2024)
Lisa Chedik, Shamkhal Baybekov, Frédéric Cosnier, Gilles Marcou, Alexander Varnek, Catherine Champmartin
An update of skin permeability data based on a systematic review of recent research. Scientific data 11 (1) (2024)
Shamkhal Baybekov, Pierre Llompart, Gilles Marcou, Patrick Gizzi, Jean-Luc Galzi, Pascal Ramos, Olivier Saurel, Claire Bourban, Claire Minoletti, Alexander Varnek
Kinetic solubility: Experimental and machine-learning modeling perspectives. Molecular informatics 43 (2) (2024)
P Llompart, C Minoletti, S Baybekov, D Horvath, Gilles Marcou, Alexander Varnek
Will we ever be able to accurately predict solubility? Scientific data 11 (1) (2024)
Karina Pikalyova, Alexey A Orlov, Dragos Horvath, Gilles Marcou, Alexander Varnek
Predicting S. aureus antimicrobial resistance with interpretable genomic space maps. Molecular informatics 43 (5) (2024)
Louis Plyer, Gilles Marcou, Céline Perves, Fanny Bonachera, Alexander Varnek
Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling. Journal of cheminformatics 16 (1) (2024)
P Llompart, C Minoletti, S Baybekov, D Horvath, Gilles Marcou, Alexander Varnek
Will we ever be able to accurately predict solubility? Scientific data 11 (1) (2024)
Lisa Chedik, Shamkhal Baybekov, Frédéric Cosnier, Gilles Marcou, Alexander Varnek, Catherine Champmartin
An update of skin permeability data based on a systematic review of recent research. Scientific data 11 (1) (2024)
Louis Plyer, Gilles Marcou, Céline Perves, Fanny Bonachera, Alexander Varnek
Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling. Journal of cheminformatics 16 (1) (2024)
Lisa Chedik, Shamkhal Baybekov, Frédéric Cosnier, Gilles Marcou, Alexander Varnek, Catherine Champmartin
An update of skin permeability data based on a systematic review of recent research. Scientific data 11 (1) (2024)
Mykola V Protopopov, Valentyna V Tararina, Fanny Bonachera, Igor M Dzyuba, Anna Kapeliukha, Serhii Hlotov, Oleksii Chuk, Gilles Marcou, Olga Klimchuk, Dragos Horvath, Erik Yeghyan, Olena Savych, Olga O Tarkhanova, Alexander Varnek, Yurii S Moroz
The freedom space - a new set of commercially available molecules for hit discovery. Molecular informatics (2024)
Shamkhal Baybekov, Pierre Llompart, Gilles Marcou, Patrick Gizzi, Jean-Luc Galzi, Pascal Ramos, Olivier Saurel, Claire Bourban, Claire Minoletti, Alexander Varnek
Kinetic solubility: Experimental and machine-learning modeling perspectives. Molecular informatics (2023)
Polina Oleneva, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Fanny Bonachera, Alexander Varnek
French dispatch: GTM-based analysis of the Chimiothèque Nationale Chemical Space. Molecular informatics (2023)
Alexander Trospsha, Olexandr Isayev, Alexander Varnek, Gisbert Schneider, Artem Cherkasov
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR. Nature reviews. Drug discovery (2023)
Giuseppe Lamanna, Pietro Delre, Gilles Marcou, Alessandro Tossi, Alexander Varnek, Dragos Horvath, Giuseppe Felice Mangiatordi
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design. Journal of chemical information and modeling (2023)
Nobuya Tsuji, Pavel Sidorov, Chendan Zhu, Yuuya Nagata, Timur R Gimadiev, Alexander Varnek, Benjamin List
Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors. Angewandte Chemie (International ed. in English) (2023)
Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexander Varnek
Meta-GTM: Visualization and Analysis of the Chemical Library Space. Journal of chemical information and modeling (2023)
Ruben Staub, Philippe Gantzer, Yu Harabuchi, Satoshi Maeda, Alexander Varnek
Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case. Molecules (Basel, Switzerland) 28 (11) (2023)
Dmitry V Zankov, Timur Madzhidov, Pavel Polishchuk, Pavel Sidorov, Alexander Varnek
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts. Journal of chemical information and modeling (2023)
Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexander Varnek
Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case. Journal of chemical information and modeling (2023)
Nobuya Tsuji, Pavel Sidorov, Chendan Zhu, Yuuya Nagata, Timur R Gimadiev, Alexander Varnek, Benjamin List
Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors. Angewandte Chemie (International ed. in English) 62 (11) (2023)
William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachera, Arkadii Lin, Gilles Marcou, Igor Baskin, Timur I Madzhidov, Alexander Varnek
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. Journal of chemical information and modeling 62 (22) (2022)
Youssef El Khoury, Marie Gebelin, Jérôme de Sèze, Christine Patte-Mensah, Gilles Marcou, Alexander Varnek, Ayikoé-Guy Mensah-Nyagan, Petra Hellwig, Nicolas Collongues
Rapid Discrimination of Neuromyelitis Optica Spectrum Disorder and Multiple Sclerosis Using Machine Learning on Infrared Spectra of Sera. International journal of molecular sciences 23 (5) (2022)
Yuliana Zabolotna, Fanny Bonachera, Dragos Horvath, Arkadii Lin, Gilles Marcou, Olga Klimchuk, Alexander Varnek
Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery. Journal of chemical information and modeling 62 (18) (2022)
Alexey A Orlov, Alain Valtz, Christophe Coquelet, Xavier Rozanska, Erich Wimmer, Gilles Marcou, Dragos Horvath, Bénédicte Poulain, Alexander Varnek, Frédérick de Meyer
Computational screening methodology identifies effective solvents for CO 2 capture. Communications chemistry 5 (1) (2022)
Alexey V Rayevsky, Andrii S Poturai, Iryna O Kravets, Alexander E Pashenko, Tatiana A Borisova, Ganna M Tolstanova, Dmitriy M Volochnyuk, Petro O Borysko, Olga B Vadzyuk, Diana O Alieksieieva, Yuliana Zabolotna, Olga Klimchuk, Dragos Horvath, Gilles Marcou, Sergey V Ryabukhin, Alexander Varnek
In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes. Molecules (Basel, Switzerland) 27 (17) (2022)
Iuri Casciuc, Artem Osypenko, Bohdan Kozibroda, Dragos Horvath, Gilles Marcou, Fanny Bonachera, Alexander Varnek, Jean-Marie Lehn
Toward in Silico Modeling of Dynamic Combinatorial Libraries. ACS central science 8 (6) (2022)
Enrico Gandini, Gilles Marcou, Fanny Bonachera, Alexander Varnek, Stefano Pieraccini, Maurizio Sironi
Molecular Similarity Perception Based on Machine-Learning Models. International journal of molecular sciences 23 (11) (2022)
Regina Pikalyova, Yuliana Zabolotna, Dmitriy M Volochnyuk, Dragos Horvath, Gilles Marcou, Alexander Varnek
Exploration of the Chemical Space of DNA-encoded Libraries. Molecular informatics 41 (6) (2022)
Timur I Madzhidov, Alexander Varnek
Editorial: Chemical Reactions Mining. Molecular informatics 41 (9) (2022)
Alexey A Orlov, Alain Valtz, Christophe Coquelet, Xavier Rozanska, Erich Wimmer, Gilles Marcou, Dragos Horvath, Bénédicte Poulain, Alexander Varnek, Frédérick de Meyer
Computational screening methodology identifies effective solvents for CO 2 capture. Communications chemistry 5 (1) (2022)
Tagir Akhmetshin, Arkadii Lin, Daniyar Mazitov, Yuliana Zabolotna, Evgenii Ziaikin, Timur I Madzhidov, Alexander Varnek
HyFactor: A Novel Open-Source, Graph-Based Architecture for Chemical Structure Generation. Journal of chemical information and modeling 62 (15) (2022)
Timur R Gimadiev, Ramil I Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur I Madzhidov, Pavel Sidorov, Alexander Varnek
CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data. Journal of chemical information and modeling (2021)
Timur R Gimadiev, Ramil I Nugmanov, Dinar Batyrshin, Timur I Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexander Varnek
Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data. Journal of chemical information and modeling 61 (2) (2021)
Dmitry V Zankov, Mariia Matveieva, Aleksandra V Nikonenko, Ramil I Nugmanov, Igor I Baskin, Alexander Varnek, Pavel Polishchuk, Timur I Madzhidov
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach. Journal of chemical information and modeling 61 (10) (2021)
Assima Rakhimbekova, Tagir Akhmetshin, G I Minibaeva, Ramil I Nugmanov, Timur R Gimadiev, Timur I Madzhidov, Igor I Baskin, Alexander Varnek
Cross-validation strategies in QSPR modelling of chemical reactions. SAR and QSAR in environmental research 32 (3) (2021)
Alexey A Orlov, Daryna Yu Demenko, Charles Bignaud, Alain Valtz, Gilles Marcou, Dragos Horvath, Christophe Coquelet, Alexander Varnek, Frédérick de Meyer
Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption. Environmental science & technology 55 (22) (2021)
Yuliana Zabolotna, Dmitriy M Volochnyuk, Sergey V Ryabukhin, Dragos Horvath, Konstantin S Gavrilenko, Gilles Marcou, Yurii S Moroz, Oleksandr Oksiuta, Alexander Varnek
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry. Journal of chemical information and modeling 62 (9) (2021)
Yuliana Zabolotna, Dmitriy M Volochnyuk, Sergey V Ryabukhin, Kostiantyn Gavrylenko, Dragos Horvath, Olga Klimchuk, Oleksandr Oksiuta, Gilles Marcou, Alexander Varnek
SynthI: A New Open-Source Tool for Synthon-Based Library Design. Journal of chemical information and modeling (2021)
Valentina A Afonina, Daniyar A Mazitov, Albina Nurmukhametova, Maxim D Shevelev, Dina A Khasanova, Ramil I Nugmanov, Vladimir A Burilov, Timur I Madzhidov, Alexander Varnek
Prediction of Optimal Conditions of Hydrogenation Reaction Using the Likelihood Ranking Approach. International journal of molecular sciences 23 (1) (2021)
Yuliana Zabolotna, Peter Ertl, Dragos Horvath, Fanny Bonachera, Gilles Marcou, Alexander Varnek
NP Navigator: A New Look at the Natural Product Chemical Space. Molecular informatics 40 (9) (2021)
F Lunghini, Gilles Marcou, P Azam, Fanny Bonachera, Marie-Hélene Enrici, E Van Miert, Alexander Varnek
Endocrine disruption: the noise in available data adversely impacts the models' performance. SAR and QSAR in environmental research 32 (2) (2021)
Arkadii Lin, Igor I Baskin, Gilles Marcou, Dragos Horvath, Bernd Beck, Alexander Varnek
Parallel Generative Topographic Mapping: An Efficient Approach for Big Data Handling. Molecular informatics 39 (12) (2020)
Yuliana Zabolotna, Arkadii Lin, Dragos Horvath, Gilles Marcou, Dmitriy M Volochnyuk, Alexander Varnek
Chemography: Searching for Hidden Treasures. Journal of chemical information and modeling 61 (1) (2020)
F Lunghini, Gilles Marcou, P Azam, Marie-Hélene Enrici, E Van Miert, Alexander Varnek
Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish. SAR and QSAR in environmental research 31 (9) (2020)
Shojiro Shibayama, Gilles Marcou, Dragos Horvath, Igor I Baskin, Kimito Funatsu, Alexander Varnek
Application of the mol2vec Technology to Large-size Data Visualization and Analysis. Molecular informatics 39 (6) (2020)
Dragos Horvath, Gilles Marcou, Alexander Varnek
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control. Journal of chemical information and modeling 60 (12) (2020)
Igor I Baskin, S Lozano, M Durot, Gilles Marcou, Dragos Horvath, Alexander Varnek
Autoignition temperature: comprehensive data analysis and predictive models. SAR and QSAR in environmental research 31 (8) (2020)
Dragos Horvath, Gilles Marcou, Alexander Varnek
"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry. Journal of chemical information and modeling 60 (6) (2020)
F Lunghini, Gilles Marcou, P Azam, Marie-Hélene Enrici, E Van Miert, Alexander Varnek
Publicly available QSPR models for environmental media persistence. SAR and QSAR in environmental research 31 (7) (2020)
Laurent Hoffer, Magali Saez-Ayala, Dragos Horvath, Alexander Varnek, Xavier Morelli, Philippe Roche
CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy. Journal of chemical information and modeling 59 (4) (2019)
Boris Sattarov, Igor I Baskin, Dragos Horvath, Gilles Marcou, Esben Jannik Bjerrum, Alexander Varnek
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. Journal of chemical information and modeling 59 (3) (2019)
Arkadii Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, Alexander Varnek
Multi-task generative topographic mapping in virtual screening. Journal of computer-aided molecular design 33 (3) (2019)
Youssef El Khoury, Nicolas Collongues, Jérôme De Sèze, Vildan Gulsari, Christine Patte-Mensah, Gilles Marcou, Alexander Varnek, Ayikoé-Guy Mensah-Nyagan, Petra Hellwig
Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra. The Analyst 144 (15) (2019)
F Lunghini, Gilles Marcou, Philippe Gantzer, P Azam, Dragos Horvath, E Van Miert, Alexander Varnek
Modelling of ready biodegradability based on combined public and industrial data sources. SAR and QSAR in environmental research 31 (3) (2019)
Dmitry V Zankov, Timur I Madzhidov, Assima Rakhimbekova, Timur R Gimadiev, Ramil I Nugmanov, Marina A Kazymova, Igor I Baskin, Alexander Varnek
Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules. Journal of chemical information and modeling 59 (11) (2019)
Arkadii Lin, Bernd Beck, Dragos Horvath, Gilles Marcou, Alexander Varnek
Diversifying chemical libraries with generative topographic mapping. Journal of computer-aided molecular design 34 (7) (2019)
Ramil I Nugmanov, Ravil N Mukhametgaleev, Tagir Akhmetshin, Timur R Gimadiev, Valentina A Afonina, Timur I Madzhidov, Alexander Varnek
CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing. Journal of chemical information and modeling 59 (6) (2019)
T R Gimadiev, T I Madzhidov, R I Nugmanov, I I Baskin, I S Antipin, Alexander Varnek
Assessment of tautomer distribution using the condensed reaction graph approach. Journal of computer-aided molecular design 32 (3) (2018)
Laurent Hoffer, Yuliia V Voitovich, Brigitt Raux, Kendall Carrasco, Christophe Muller, Aleksey Y Fedorov, Carine Derviaux, Agnès Amouric, Stéphane Betzi, Dragos Horvath, Alexander Varnek, Yves Collette, Sébastien Combes, Philippe Roche, Xavier Morelli
Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach. Journal of medicinal chemistry 61 (13) (2018)
Arkadii Lin, Dragos Horvath, Valentina Afonina, Gilles Marcou, Jean-Louis Reymond, Alexander Varnek
Mapping of the Available Chemical Space versus the Chemical Universe of Lead-Like Compounds. ChemMedChem 13 (6) (2018)
Marta Glavatskikh, Timur Madzhidov, Igor I Baskin, Dragos Horvath, Ramil Nugmanov, Timur Gimadiev, Gilles Marcou, Alexander Varnek
Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria. Molecular informatics 37 (9-10) (2018)
Iuri Casciuc, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Jürgen Bajorath, Alexander Varnek
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required? Journal of chemical information and modeling 59 (1) (2018)
Timur Gimadiev, Timur Madzhidov, Igor Tetko, Ramil Nugmanov, Iury Casciuc, Olga Klimchuk, Andrey Bodrov, Pavel Polishchuk, Igor Antipin, Alexander Varnek
Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis. Molecular informatics 38 (4) (2018)
Marta Glavatskikh, Timur Madzhidov, Dragos Horvath, Ramil Nugmanov, Timur Gimadiev, Daria Malakhova, Gilles Marcou, Alexander Varnek
Predictive Models for Kinetic Parameters of Cycloaddition Reactions. Molecular informatics 38 (1-2) (2018)
Pavel Sidorov, Elisabeth Davioud-Charvet, Gilles Marcou, Dragos Horvath, Alexander Varnek
AntiMalarial Mode of Action (AMMA) Database: Data Selection, Verification and Chemical Space Analysis. Molecular informatics 37 (9-10) (2018)
Pavel Sidorov, Birgit Viira, Elisabeth Davioud-Charvet, Uko Maran, Gilles Marcou, Dragos Horvath, Alexander Varnek
QSAR modeling and chemical space analysis of antimalarial compounds. Journal of computer-aided molecular design 31 (5) (2017)
Igor I Baskin, Vitaly P Solov'ev, Alexander A Bagatur'yants, Alexander Varnek
Predictive cartography of metal binders using generative topographic mapping. Journal of computer-aided molecular design 31 (8) (2017)
Shilva Kayastha, Dragos Horvath, Erik Gilberg, Michael Gütschow, Jürgen Bajorath, Alexander Varnek
Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps. Journal of chemical information and modeling 57 (5) (2017)
Pavel Sidorov, Israel Desta, Matthieu Chessé, Dragos Horvath, Gilles Marcou, Alexander Varnek, Elisabeth Davioud-Charvet, Mourad Elhabiri
Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites. ChemMedChem 11 (12) (2016)