Publications by authors named "Alexandre Varnek"

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Machine Learning-Based Thermodynamic Modeling of Acid Gas Absorption in Aqueous Methyldiethanolamine and Aqueous Piperazine.
Kyrylo Klimenko, Rui Afonso, Paolo Stringari, Karen Gonzalez Tovar, Gilles Marcou, Alexandre Varnek

J Phys Chem B· December 2025

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Design of Highly Potent Antibiofilm, Antimicrobial Peptides Using Explainable Artificial Intelligence.
Karina Pikalyova, Tagir Akhmetshin, Alexey Orlov, Evan F Haney, Noushin Akhoundsadegh, Alexandre Varnek

J Chem Inf Model· December 2025

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Asymmetric Total Synthesis of (-)-Glycybridin B, a Pharmacophore Screened Candidate for Tubulin Binding.
Alice Maiocchi, Maxim Shevelev, Zlata Boiarska, Juan Estévez-Gallego, Francesca Bonato, Alexandre Varnek

Chemistry· October 2025

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Predicting reaction conditions: a data-driven perspective.
Matthew Ball, Dragos Horvath, Thierry Kogej, Mikhail Kabeshov, Alexandre Varnek

Chem Sci· October 2025

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"Node" facilitated thermostable mechanophores for rapid self-strengthening in double network materials.
Julong Jiang, Zhi Jian Wang, Ruben Staub, Yu Harabuchi, Alexandre Varnek

Chem Sci· August 2025

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What Works, What Doesn't, and Why? An Industrial Perspective on Absorption Modeling.
Pierre Llompart, Claire Minoletti, Gilles Marcou, Alexandre Varnek

J Med Chem· July 2025

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Harnessing Medicinal Chemical Intuition from Collective Intelligence.
Pierre Llompart, Kwame Amaning, Marc Bianciotto, Bruno Filoche-Rommé, Yann Foricher, Alexandre Varnek

J Med Chem· June 2025

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Spherical GTM: A New Proposition for Visualization of Chemical Data.
Farah Asgarkhanova, Marcou Gilles, Mikhail Volkov, Murielle Muzard, Richard Plantier-Royon, Alexandre Varnek

Mol Inform· June 2025

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Higher education in chemoinformatics: achievements and challenges.
Alexandre Varnek, Gilles Marcou, Dragos Horvath

J Cheminform· May 2025

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CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration.
Regina Pikalyova, Tagir Akhmetshin, Dragos Horvath, Alexandre Varnek

Mol Inform· March 2025

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Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst.
Philippe Gantzer, Ruben Staub, Yu Harabuchi, Satoshi Maeda, Alexandre Varnek

Mol Inform· January 2025

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From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization.
Alexey A Orlov, Tagir N Akhmetshin, Dragos Horvath, Gilles Marcou, Alexandre Varnek

Mol Inform· January 2025

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SynPlanner: An End-to-End Tool for Synthesis Planning.
Tagir Akhmetshin, Dmitry Zankov, Philippe Gantzer, Dmitry Babadeev, Anna Pinigina, Alexandre Varnek

J Chem Inf Model· January 2025

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The freedom space - a new set of commercially available molecules for hit discovery.
Mykola V Protopopov, Valentyna V Tararina, Fanny Bonachera, Igor M Dzyuba, Anna Kapeliukha, Alexandre Varnek

Mol Inform· December 2024

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Predicting S. aureus antimicrobial resistance with interpretable genomic space maps.
Karina Pikalyova, Alexey Orlov, Dragos Horvath, Gilles Marcou, Alexandre Varnek

Mol Inform· May 2024

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Benchmarking of BMDC assay and related QSAR study for identifying sensitizing chemicals.
Lisa Chedik, Shamkhal Baybekov, Gilles Marcou, Frédéric Cosnier, Mélanie Mourot-Bousquenaud, Alexandre Varnek

Regul Toxicol Pharmacol· May 2024

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Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR.
Alexander Tropsha, Olexandr Isayev, Alexandre Varnek, Gisbert Schneider, Artem Cherkasov

Nat Rev Drug Discov· February 2024

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Kinetic solubility: Experimental and machine-learning modeling perspectives.
Shamkhal Baybekov, Pierre Llompart, Gilles Marcou, Patrick Gizzi, Jean-Luc Galzi, Alexandre Varnek

Mol Inform· February 2024

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An update of skin permeability data based on a systematic review of recent research.
Lisa Chedik, Shamkhal Baybekov, Frédéric Cosnier, Gilles Marcou, Alexandre Varnek

Sci Data· February 2024

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A community effort in SARS-CoV-2 drug discovery.
Johannes Schimunek, Philipp Seidl, Katarina Elez, Tim Hempel, Tuan Le, Alexandre Varnek

Mol Inform· January 2024

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Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts.
Dmitry Zankov, Timur Madzhidov, Pavel Polishchuk, Pavel Sidorov, Alexandre Varnek

J Chem Inf Model· November 2023

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Conjugated quantitative structure-property relationship models: Prediction of kinetic characteristics linked by the Arrhenius equation.
Dmitry Zankov, Timur Madzhidov, Igor Baskin, Alexandre Varnek

Mol Inform· October 2023

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Meta-GTM: Visualization and Analysis of the Chemical Library Space.
Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek

J Chem Inf Model· September 2023

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School of cheminformatics in Latin America.
Karla Gonzalez-Ponce, Carolina Horta Andrade, Fiona Hunter, Johannes Kirchmair, Karina Martinez-Mayorga, Alexandre Varnek

J Cheminform· September 2023

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GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design.
Giuseppe Lamanna, Pietro Delre, Gilles Marcou, Michele Saviano, Alexandre Varnek

J Chem Inf Model· August 2023

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