Alexandre Varnek

Centre National de la Recherche Scientifique — France

Computer Science · Physical Sciences

49h-index12.6kcitations398works4.02yr avg
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Research Topics

Computational Drug Discovery Methods(219), Machine Learning in Materials Science(87), Analytical Chemistry and Chromatography(52), Metabolomics and Mass Spectrometry Studies(29), Microbial Natural Products and Biosynthesis(24)

Publications396 total

Machine Learning-Based Thermodynamic Modeling of Acid Gas Absorption in Aqueous Methyldiethanolamine and Aqueous Piperazine
The Journal of Physical Chemistry B·2025
Towards reaction vessel mimicry: Machine learning assisted automated exploration of alkene and alkyne polymerization
2025Open Access
Machine learning based thermodynamic modelling of acid gas absorption in aqueous MDEA and aqueous Piperazine
2025
Interpretable and Scalable Similarity Metrics for DNA-Encoded Library Design Using Generative Topographic Mapping
2025Open Access
Leveraging Condensed Graphs of Multi-step Reaction Routes for Clustering Retrosynthetic Pathways
2025Open Access
Leveraging Condensed Graphs of Multi-step Reaction Routes for Clustering Retrosynthetic Pathways
2025Open Access
Asymmetric Total Synthesis of (−)‐Glycybridin B, a Pharmacophore Screened Candidate for Tubulin Binding
Chemistry - A European Journal·2025Open Access
What Works, What Doesn’t, and Why? An Industrial Perspective on Absorption Modeling
Journal of Medicinal Chemistry·2025· 1 cited
Predicting Reaction Conditions: A Data-DrivenPerspective
2025Open Access
An accurate and efficient reaction path search with iteratively trained neural network potential: Answering the Passerini mechanism controversy
2025Open Access
Spherical GTM: A New Proposition for Visualization of Chemical Data
Molecular Informatics·2025Open Access
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR
UNC Libraries·2025Open Access
Harnessing Medicinal Chemical Intuition from Collective Intelligence
Journal of Medicinal Chemistry·2025· 2 citedOpen Access
CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration
Molecular Informatics·2025· 2 citedOpen Access
Predicting reaction conditions: a data-driven perspective
Chemical Science·2025· 1 citedOpen Access
“Node” facilitated thermostable mechanophores for rapid self-strengthening in double network materials
Chemical Science·2025· 6 citedOpen Access
SynPlanner: An End-to-End Tool for Synthesis Planning
Journal of Chemical Information and Modeling·2024· 3 cited
Generative Topographic Mapping of Chemical Space in De Novo Design
2024
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization
Molecular Informatics·2024· 28 citedOpen Access
Design of highly potent anti-biofilm, antimicrobial peptides using explainable artificial intelligence
2024· 1 citedOpen Access
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Frequent Co-authors

Gilles Marcou(19), Igor I. Baskin(16), Dragos Horvath(16), Denis Fourches(11), Igor V. Tetko(11), Alexander Tropsha(9), Vitaly P. Solov’ev(8), Eugene Muratov(7), Timur Madzhidov(7), Artem Cherkasov(6), Roberto Todeschini(6), Héléna A. Gaspar(5), Ramil Nugmanov(5), Timur Gimadiev(5), Alexey Zakharov(4), Frank Hoonakker(4), Olga Klimchuk(4), Pavel Sidorov(4), Paola Gramatica(3), Viviana Consonni(3)