Fast Screening of Inhibitor Binding/Unbinding Using Novel Software Tool CaverDock.

ABSTRACT: Protein tunnels and channels are attractive targets for drug design. Drug molecules that block the access of substrates or release of products can be efficient modulators of biological activity. Here, we demonstrate the applicability of a newly developed software tool CaverDock for screening databases of drugs against pharmacologically relevant targets. First, we evaluated the effect of rigid and flexible side chains on sets of substrates and inhibitors of seven different proteins. In order to assess the accuracy of our software, we compared the results obtained from CaverDock calculation with experimental data previously collected with heat shock protein 90α. Finally, we tested the virtual screening capabilities of CaverDock with a set of oncological and anti-inflammatory FDA-approved dru

SUBMITTER: Pinto GP 

PROVIDER: S-EPMC6828983 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature