Works by Varnek, A.

Results: 136

Spherical GTM: A New Proposition for Visualization of Chemical Data.

Published in:

Molecular Informatics, 2025, v. 44, n. 5/6, p. 1, doi. 10.1002/minf.202500045

By:

Asgarkhanova, Farah;
Gilles, Marcou;
Volkov, Mikhail;
Muzard, Murielle;
Plantier‐Royon, Richard;
Rémond, Caroline;
Horvath, Dragos;
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

In silico Design, Virtual Screening and Synthesis of Novel Electrolytic Solvents.

Published in:

Molecular Informatics, 2019, v. 38, n. 10, p. N.PAG, doi. 10.1002/minf.201900014

By:

Marcou, G.;
Flamme, B.;
Beck, G.;
Chagnes, A.;
Mokshyna, O.;
Horvath, D.;
Varnek, A.

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

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

6th Strasbourg Summer School in Chemoinformatics.

Published in:

2018

By:

Varnek, Alexandre

Publication type:

Proceeding

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

Neighboring Structure Visualization on a Grid-based Layout.

Published in:

Molecular Informatics, 2017, v. 36, n. 10, p. n/a, doi. 10.1002/minf.201700047

By:

Marcou, G.;
Horvath, D.;
Varnek, A.

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

GTM-Based QSAR Models and Their Applicability Domains.

Published in:

Molecular Informatics, 2015, v. 34, n. 6/7, p. 348, doi. 10.1002/minf.201400153

By:

Gaspar, H. A.;
Baskin, I. I.;
Marcou, G.;
Horvath, D.;
Varnek, A.

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

Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributions.

Published in:

Molecular Informatics, 2012, v. 31, n. 9, p. 639, doi. 10.1002/minf.201100136

By:

Marcou, G.;
Horvath, D.;
Solov'ev, V.;
Arrault, A.;
Vayer, P.;
Varnek, A.

Publication type:

Article

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison.

Published in:

Molecular Informatics, 2012, v. 31, n. 3/4, p. 301, doi. 10.1002/minf.201100163

By:

Kireeva, N.;
Baskin, I. I.;
Gaspar, H. A.;
Horvath, D.;
Marcou, G.;
Varnek, A.

Publication type:

Article

QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids.

Published in:

Molecular Informatics, 2012, v. 31, n. 6/7, p. 491, doi. 10.1002/minf.201200006

By:

Oprisiu, I.;
Varlamova, E.;
Muratov, E.;
Artemenko, A.;
Marcou, G.;
Polishchuk, P.;
Kuz'min, V.;
Varnek, A.

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

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

Published in:

2011

By:

Sushko, I.;
Pandey, A. K.;
Novotarskyi, S.;
Körner, R.;
Rupp, M.;
Teetz, W.;
Brandmaier, S.;
Abdelaziz, A.;
Prokopenko, V. V.;
Tanchuk, V. Y.;
Todeschini, R.;
Varnek, A.;
Marcou, G.;
Ertl, P.;
Potemkin, V.;
Grishina, M.;
Gasteiger, J.;
Baskin, I. I.;
Palyulin, V. A.;
Radchenko, E. V.

Publication type:

Abstract

Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset.

Published in:

2010

By:

Marcou, G.;
Lachiche, N.;
Brillet, L.;
Paris, J.-M.;
Varnek, A.

Publication type:

Abstract

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

Published in:

2010

By:

Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Abstract

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors.

Published in:

Angewandte Chemie, 2023, v. 135, n. 11, p. 1, doi. 10.1002/ange.202218659

By:

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

Publication type:

Article

HIV-1 drug resistance profiling using amino acid sequence space cartography.

Published in:

Bioinformatics, 2022, v. 38, n. 8, p. 2307, doi. 10.1093/bioinformatics/btac090

By:

Pikalyova, Karina;
Orlov, Alexey;
Lin, Arkadii;
Tarasova, Olga;
Marcou, MarcouGilles;
Horvath, Dragos;
Poroikov, Vladimir;
Varnek, Alexandre

Publication type:

Article

Structure-reactivity relationships in terms of the condensed graphs of reactions.

Published in:

Russian Journal of Organic Chemistry, 2014, v. 50, n. 4, p. 459, doi. 10.1134/S1070428014040010

By:

Madzhidov, T.;
Polishchuk, P.;
Nugmanov, R.;
Bodrov, A.;
Lin, A.;
Baskin, I.;
Varnek, A.;
Antipin, I.

Publication type:

Article