Use of metadynamics in the design of isoDGR-based αvβ3 antagonists to fine-tune the conformational ensemble

A pretty pair: Metadynamics/docking proved itself as an innovative technique combination to improve the rational design of diagnostic and therapeutic agents based on the isoDGR motif (see picture; FES=free-energy surface). The coupling of these techniques might be exploited for other ligand-receptor systems following the identification of appropriate collective variables for the characterization of ligand conformational ensembles.