Protein Binding Pocket Optimization for Virtual High-Throughput Screening (vHTS) Drug Discovery.

ABSTRACT: The virtual high-throughput screening (vHTS) approach has been widely used for large database screening to identify potential lead compounds for drug discovery. Due to its high computational demands, docking that allows receptor flexibility has been a challenging problem for virtual screening. Therefore, the selection of protein target conformations is crucial to produce useful vHTS results. Since only a single protein structure is used to screen large databases in most vHTS studies, the main challenge is to reduce false negative rates in selecting compounds for in vitro tests. False negatives are most likely to occur when using apo structures or homology models of protein targets due to the small volume of the binding pocket formed by incorrect side-chain conformations. Even holo protein

SUBMITTER: Gazgalis D 

PROVIDER: S-EPMC7315428 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature