Gerard P. Van Westen

Leiden, ZH 2333CC, Netherlands

Last Updated: 09/26/2026

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Found 110 publications

A Structure-Based Platform for Predicting Chemical-Induced Parkinson's Disease.

A Structure-Based Platform for Predicting Chemical-Induced Parkinson's Disease.

Journal: Chemical research in toxicology

Published: April 29, 2026

Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site.

Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site.

Journal: Journal of chemical information and modeling

Published: February 13, 2026

From dual norepinephrine-dopamine reuptake inhibition to selective dopamine reuptake inhibitors: a case of aromatically substituted N,2-cyclopentylamines.

From dual norepinephrine-dopamine reuptake inhibition to selective dopamine reuptake inhibitors: a case of aromatically substituted N,2-cyclopentylamines.

Journal: RSC medicinal chemistry

Published: February 10, 2026

Artificial Intelligence for Regulatory Evidence: A Systematic Document Analysis of European Medicines Agency Regulatory Advice and Public Reports.

Artificial Intelligence for Regulatory Evidence: A Systematic Document Analysis of European Medicines Agency Regulatory Advice and Public Reports.

Journal: Clinical pharmacology and therapeutics

Published: December 15, 2025

Scaffold-based evaluation metrics for fair comparison of molecular generators.

Scaffold-based evaluation metrics for fair comparison of molecular generators.

Journal: Journal of cheminformatics

Published: December 08, 2025

Combining Bayesian and Evidential Uncertainty Quantification for Improved Bioactivity Modeling.

Combining Bayesian and Evidential Uncertainty Quantification for Improved Bioactivity Modeling.

Journal: Journal of chemical information and modeling

Published: December 07, 2025

Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists.

Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists.

Journal: Journal of chemical information and modeling

Published: November 12, 2025

Machine Learning-Identified Potent Antimicrobial Peptides Against Multidrug-Resistant Bacteria and Skin Infections.

Machine Learning-Identified Potent Antimicrobial Peptides Against Multidrug-Resistant Bacteria and Skin Infections.

Journal: Antibiotics (Basel, Switzerland)

Published: September 26, 2025

In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design.

In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design.

Journal: Journal of chemical information and modeling

Published: September 02, 2025

PyTEA-O: a Python implementation of Two-Entropies Analysis for protein sequence variation analysis.

PyTEA-O: a Python implementation of Two-Entropies Analysis for protein sequence variation analysis.

Journal: Bioinformatics (Oxford, England)

Published: July 21, 2025

PyTEA-O: a Python implementation of Two-Entropies Analysis for protein sequence variation analysis.

PyTEA-O: a Python implementation of Two-Entropies Analysis for protein sequence variation analysis.

Journal: Bioinformatics (Oxford, England)

Published: July 21, 2025

Toward Assay-Aware Bioactivity Model(er)s: Getting a Grip on Biological Context.

Toward Assay-Aware Bioactivity Model(er)s: Getting a Grip on Biological Context.

Journal: Journal of chemical information and modeling

Published: June 30, 2025

Showing 1-12 of 110

Last Updated: 09/26/2026