Performance of HADDOCK and a simple contact-based protein–ligand binding affinity predictor in the D3R Grand Challenge 2

Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

Computational Chemistry Daily, 04 May 2019

pubs.acs.org - Figure 1. Comparison of the structural changes undergone by (a, d) BGT, (b, e) RIC, and (c, f) ABP upon binding…