Mathias Lescuyer

Performances and Critical Limitations of Docking and Protein–Ligand Interactions for Efficacy-Driven Virtual Screening Targeting Class A GPCRs

A comprehensive assessment based on systematic benchmarking using a diverse set of class A G-protein-coupled receptors and different approaches to represent protein–ligand demonstrates that the combined approach overall improves the efficacy bias of selected ligands as compared to docking alone.