Author

G. V. van Westen

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Open access Sep 2026

Molecular docking versus co-folding for protein–peptide pose prediction: effects of protein flexibility and training set overlap

Synthetic peptides are increasingly important as therapeutic and diagnostic agents due to their high specificity, ease in synthesis, and suitability for targeting protein interfaces. However, accurate prediction of peptide binding poses remains a major challenge, particularly for conformationally flexible protein targe...

Mark Fonteyne, Nada Badr, P. Kuppen et al. · Digital Discovery · 0 citations

Open access Jul 2026

Automated Parallel Synthesis Accelerates Virtual Screening Hit Discovery

ComBINAUT is an automated parallel synthesis platform that generates diverse chemical scaffolds to accelerate hit validation and refinement, enabling the efficient exploration of chemical space and the rapid discovery of novel ligands.

Sean M. McKenna, M. Šícho, Cas van der Horst et al. · Journal of the American Chem... · 0 citations