Alexandre A. Varnek

UMR 7140 CNRS, 4 Blaise Pascal Str
Strasbourg, 67081, France

Last Updated: 09/26/2026

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Found 161 publications

In Silico ADMET: From Current Practices to Novel Profilers.

In Silico ADMET: From Current Practices to Novel Profilers.

Journal: Journal of medicinal chemistry

Published: July 07, 2026

Toward Reaction Vessel Mimicry: Machine Learning-Assisted Automated Exploration of Alkene Polymerization and Its Transferability.

Toward Reaction Vessel Mimicry: Machine Learning-Assisted Automated Exploration of Alkene Polymerization and Its Transferability.

Journal: Journal of chemical theory and computation

Published: March 16, 2026

Current Insights on Skin Permeability Data and Quantitative Structure-Property Relationship Modeling.

Current Insights on Skin Permeability Data and Quantitative Structure-Property Relationship Modeling.

Journal: Molecular informatics

Published: January 17, 2026

Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks.

Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks.

Journal: ACS central science

Published: January 14, 2026

An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism Controversy.

An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism Controversy.

Journal: Journal of chemical theory and computation

Published: December 26, 2025

Design of Highly Potent Antibiofilm, Antimicrobial Peptides Using Explainable Artificial Intelligence.

Design of Highly Potent Antibiofilm, Antimicrobial Peptides Using Explainable Artificial Intelligence.

Journal: Journal of chemical information and modeling

Published: December 23, 2025

Machine Learning-Based Thermodynamic Modeling of Acid Gas Absorption in Aqueous Methyldiethanolamine and Aqueous Piperazine.

Machine Learning-Based Thermodynamic Modeling of Acid Gas Absorption in Aqueous Methyldiethanolamine and Aqueous Piperazine.

Journal: The journal of physical chemistry. B

Published: December 16, 2025

Interpretable and Scalable Similarity Metrics for DNA-Encoded Library Design Using Generative Topographic Mapping.

Interpretable and Scalable Similarity Metrics for DNA-Encoded Library Design Using Generative Topographic Mapping.

Journal: Molecular informatics

Published: September 25, 2025

What Works, What Doesn't, and Why? An Industrial Perspective on Absorption Modeling.

What Works, What Doesn't, and Why? An Industrial Perspective on Absorption Modeling.

Journal: Journal of medicinal chemistry

Published: July 14, 2025

Asymmetric Total Synthesis of (-)-Glycybridin B, a Pharmacophore Screened Candidate for Tubulin Binding.

Asymmetric Total Synthesis of (-)-Glycybridin B, a Pharmacophore Screened Candidate for Tubulin Binding.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany)

Published: July 07, 2025

Predicting reaction conditions: a data-driven perspective.

Predicting reaction conditions: a data-driven perspective.

Journal: Chemical science

Published: April 26, 2025

Harnessing Medicinal Chemical Intuition from Collective Intelligence.

Harnessing Medicinal Chemical Intuition from Collective Intelligence.

Journal: Journal of medicinal chemistry

Published: March 11, 2025

Showing 1-12 of 161

Last Updated: 09/26/2026