Optimal affinity ranking for automated virtual screening validated in prospective D3R grand challenges.

ABSTRACT: The goal of virtual screening is to generate a substantially reduced and enriched subset of compounds from a large virtual chemistry space. Critical in these efforts are methods to properly rank the binding affinity of compounds. Prospective evaluations of ranking strategies in the D3R grand challenges show that for targets with deep pockets the best correlations (Spearman ρ ~ 0.5) were obtained by our submissions that docked compounds to the holo-receptors with the most chemically similar ligand. On the other hand, for targets with open pockets using multiple receptor structures is not a good strategy. Instead, docking to a single optimal receptor led to the best correlations (Spearman ρ ~ 0.5), and overall performs better than any other method. Yet, choosing a suboptimal receptor for cro

SUBMITTER: Wingert BM 

PROVIDER: S-EPMC5771500 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature