Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations.

ABSTRACT: In silico virtual screening (VS) is a powerful hit identification technique used in drug discovery projects that aims to effectively distinguish true actives from inactive or decoy molecules. To better capture the dynamic behavior of protein drug targets, compound databases may be screened against an ensemble of protein conformations, which may be experimentally determined or generated computationally, i.e. via molecular dynamics (MD) simulations. Several studies have shown that conformations generated by MD are useful in identifying novel hit compounds, in part because structural rearrangements sampled during MD can provide novel targetable areas. However, it remains difficult to predict a priori when an MD conformation will outperform a VS against the crystal structure alone. Here, we as

SUBMITTER: Offutt TL 

PROVIDER: S-EPMC5323360 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature