Works by Varnek, Alexandre

Results: 84

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

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors.

Published in:

Angewandte Chemie International Edition, 2023, v. 62, n. 11, p. 1, doi. 10.1002/anie.202218659

By:

Tsuji, Nobuya;
Sidorov, Pavel;
Zhu, Chendan;
Nagata, Yuuya;
Gimadiev, Timur;
Varnek, Alexandre;
List, Benjamin

Publication type:

Article

Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case.

Published in:

Molecules, 2023, v. 28, n. 11, p. 4477, doi. 10.3390/molecules28114477

By:

Staub, Ruben;
Gantzer, Philippe;
Harabuchi, Yu;
Maeda, Satoshi;
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

CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration.

Published in:

Molecular Informatics, 2025, v. 44, n. 3, p. 1, doi. 10.1002/minf.202400263

By:

Pikalyova, Regina;
Akhmetshin, Tagir;
Horvath, Dragos;
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

Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst.

Published in:

Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400063

By:

Gantzer, Philippe;
Staub, Ruben;
Harabuchi, Yu;
Maeda, Satoshi;
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

Conjugated quantitative structure‐property relationship models: Prediction of kinetic characteristics linked by the Arrhenius equation.

Published in:

Molecular Informatics, 2023, v. 42, n. 10, p. 1, doi. 10.1002/minf.202200275

By:

Zankov, Dmitry;
Madzhidov, Timur;
Baskin, Igor;
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

Editorial: Chemical Reactions Mining.

Published in:

2022

By:

Madzhidov, Timur I.;
Varnek, Alexandre

Publication type:

Editorial

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

Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies.

Published in:

Molecular Informatics, 2022, v. 41, n. 4, p. 1, doi. 10.1002/minf.202100138

By:

Lin, Arkadii;
Dyubankova, Natalia;
Madzhidov, Timur I.;
Nugmanov, Ramil I.;
Verhoeven, Jonas;
Gimadiev, Timur R.;
Afonina, Valentina A.;
Ibragimova, Zarina;
Rakhimbekova, Assima;
Sidorov, Pavel;
Gedich, Andrei;
Suleymanov, Rail;
Mukhametgaleev, Ravil;
Wegner, Joerg;
Ceulemans, Hugo;
Varnek, Alexandre

Publication type:

Article

Reaction Data Curation I: Chemical Structures and Transformations Standardization.

Published in:

Molecular Informatics, 2021, v. 40, n. 12, p. 1, doi. 10.1002/minf.202100119

By:

Gimadiev, Timur R.;
Lin, Arkadii;
Afonina, Valentina A.;
Batyrshin, Dinar;
Nugmanov, Ramil I.;
Akhmetshin, Tagir;
Sidorov, Pavel;
Duybankova, Natalia;
Verhoeven, Jonas;
Wegner, Joerg;
Ceulemans, Hugo;
Gedich, Andrey;
Madzhidov, Timur I.;
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

Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds.

Published in:

Molecular Informatics, 2019, v. 38, n. 5, p. N.PAG, doi. 10.1002/minf.201800166

By:

Orlov, Alexey A.;
Khvatov, Evgeny V.;
Koruchekov, Alexander A.;
Nikitina, Anastasia A.;
Zolotareva, Anastasia D.;
Eletskaya, Anastasia A.;
Kozlovskaya, Liubov I.;
Palyulin, Vladimir A.;
Horvath, Dragos;
Osolodkin, Dmitry I.;
Varnek, Alexandre

Publication type:

Article

Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis.

Published in:

Molecular Informatics, 2019, v. 38, n. 4, p. N.PAG, doi. 10.1002/minf.201800104

By:

Gimadiev, Timur;
Madzhidov, Timur;
Tetko, Igor;
Nugmanov, Ramil;
Casciuc, Iury;
Klimchuk, Olga;
Bodrov, Andrey;
Polishchuk, Pavel;
Antipin, Igor;
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

6th Strasbourg Summer School in Chemoinformatics.

Published in:

2018

By:

Varnek, Alexandre

Publication type:

Proceeding

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

Chemoinformatics in France.

Published in:

2017

By:

Varnek, Alexandre

Publication type:

Editorial

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

5<sup>th</sup> Strasbourg Summer School in Chemoinformatics.

Published in:

2016

By:

Varnek, Alexandre;
Rognan, Didier

Publication type:

Editorial

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

A Summer School for Structuring the Chemoinformatics Community.

Published in:

2014

By:

Rognan, Didier;
Varnek, Alexandre

Publication type:

Editorial

Transductive Support Vector Machines: Promising Approach to Model Small and Unbalanced Datasets.

Published in:

Molecular Informatics, 2013, v. 32, n. 3, p. 261, doi. 10.1002/minf.201200135

By:

Kondratovich, Evgeny;
Baskin, Igor I.;
Varnek, Alexandre

Publication type:

Article

Chemoinformatics as a Theoretical Chemistry Discipline.

Published in:

Molecular Informatics, 2011, v. 30, n. 1, p. 20, doi. 10.1002/minf.201000100

By:

Varnek, Alexandre;
Baskin, Igor I.

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

The One-Class Classification Approach to Data Description and to Models Applicability Domain.

Published in:

Molecular Informatics, 2010, v. 29, n. 8/9, p. 581, doi. 10.1002/minf.201000063

By:

Baskin, Igor I.;
Kireeva, Natalia;
Varnek, Alexandre

Publication type:

Article

A REPRESENTATION TO APPLY USUAL DATA MINING TECHNIQUES TO CHEMICAL REACTIONS - ILLUSTRATION ON THE RATE CONSTANT OF S<sub>N</sub>2 REACTIONS IN WATER.

Published in:

International Journal on Artificial Intelligence Tools, 2011, v. 20, n. 2, p. 253, doi. 10.1142/S0218213011000140

By:

HOONAKKER, FRANK;
LACHICHE, NICOLAS;
VARNEK, ALEXANDRE;
WAGNER, ALAIN

Publication type:

Article

A Direct One-Pot Synthesis of Asymmetric Dehydrobenzopyrido-[12]annulenes and Their Physicochemical Properties.

Published in:

European Journal of Organic Chemistry, 2017, v. 2017, n. 31, p. 4625, doi. 10.1002/ejoc.201700700

By:

Baxter, Paul N. W.;
Karmazin, Lydia;
DeCian, André;
Varnek, Alexandre;
Gisselbrecht, Jean‐Paul;
Strub, Jean‐Marc;
Cianferani, Sarah

Publication type:

Article

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project.

Published in:

Environmental Health Perspectives, 2016, v. 124, n. 7, p. 1023, doi. 10.1289/ehp.1510267

By:

Mansouri, Kamel;
Abdelaziz, Ahmed;
Rybacka, Aleksandra;
Roncaglioni, Alessandra;
Tropsha, Alexander;
Varnek, Alexandre;
Zakharov, Alexey;
Worth, Andrew;
Richard, Ann M.;
Grulke, Christopher M.;
Trisciuzzi, Daniela;
Fourches, Denis;
Horvath, Dragos;
Benfenati, Emilio;
Muratov, Eugene;
Wedebye, Eva Bay;
Grisoni, Francesca;
Mangiatordi, Giuseppe F.;
Incisivo, Giuseppina M.;
Huixiao Hong

Publication type:

Article