Gerard J. P. van Westen

Leiden University — Netherlands

Computer Science · Physical Sciences

40h-index5.8kcitations254works1.72yr avg
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Research Topics

Computational Drug Discovery Methods(124), Receptor Mechanisms and Signaling(65), Protein Structure and Dynamics(23), Adenosine and Purinergic Signaling(21), Bioinformatics and Genomic Networks(16)

Publications253 total

Automated Parallel Synthesis Accelerates Virtual Screening Hit Discovery
2026Open Access
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site
Journal of Chemical Information and Modeling·2026Open Access
Combining Bayesian and Evidential Uncertainty Quantification for Improved Bioactivity Modeling
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site
2025Open Access
A structure-based platform for predicting chemical-induced Parkinson's disease
2025Open Access
QligFEP-2: an automated workflow for small molecule free energy calculations in Q
2025Open Access
Machine Learning-Identified Potent Antimicrobial Peptides Against Multidrug-Resistant Bacteria and Skin Infections
Antibiotics·2025Open Access
QligFEP-2: an automated workflow for small molecule free energy calculations in Q
2025Open Access
Identification of determinants of high-fidelity DNA synthesis in <i>Mycobacterium smegmatis</i> DnaE1 through <i>in silico</i> and <i>in vivo</i> approaches
Nucleic Acids Research·2025Open Access
Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists
Journal of Chemical Information and Modeling·2025Open Access
Barcode-free hit discovery from massive libraries enabled by automated small molecule structure annotation
Nature Communications·2025Open Access
Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration
arXiv (Cornell University)·2025Open Access
In silico prediction of endocrine activity
Trends in Endocrinology and Metabolism·2025Open Access
In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design
Journal of Chemical Information and Modeling·2025· 4 citedOpen Access
PyVADesign: a python-based cloning tool for one-step generation of large mutant libraries
Bioinformatics·2025· 1 citedOpen Access
Toward Assay-Aware Bioactivity Model(er)s: Getting a Grip on Biological Context
Journal of Chemical Information and Modeling·2025· 5 citedOpen Access
Improved Translational Relevance of In Vitro Fibrosis Models by Integrating IOX2-Mediated Hypoxia-Mimicking Pathways
Biomedicines·2025Open Access
Barcode-free hit discovery from massive libraries enabled by automated small molecule structure annotation
2025Open Access
Evaluation of tumor targets selected from public genomic databases for imaging of pancreatic ductal adenocarcinoma
Scientific Reports·2025· 4 citedOpen Access
Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design
Journal of Chemical Information and Modeling·2025· 5 citedOpen Access
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Frequent Co-authors

Adriaan P. IJzerman(25), Andreas Bender(14), Herman van Vlijmen(9), Isidro Cortés‐Ciriano(8), Willem Jespers(6), Jörg K. Wegner(6), Thérèse E. Malliavin(6), John P. Overington(5), Eelke B. Lenselink(4), Brandon J. Bongers(4), Xuhan Liu(4), Nathaniel I. Martin(3), George Papadatos(3), Oscar Méndez‐Lucio(3), Daniel S Murrell(3), Kai Ye(3), Laura H. Heitman(3), Olivier J. M. Béquignon(3), Bob van de Water(3), Andrea Volkamer(2)