Pulled from a protein's embrace

摘要

It is hard to predict how strongly a small molecule will bind to a protein, but this is a crucial goal of computer-aided drug discovery. A new approach models the forcible removal of molecules from a protein's active site.rnMost drugs are small ligand molecules that bind to a protein. Some disrupt protein-protein interactions, whereas many others - enzyme inhibitors - inhibit reactions carried out by proteins. Computational methods for accurately predicting the binding affinity of a ligand for a protein are therefore central to rational drug design. Reporting in the Journal of the American Chemical Society, Colizzi et al. describe a stimulating advance in this field: a computational method for predicting protein-ligand binding affinities that works by modelling the force that is required to pull inhibitors out of their complexes with proteins.