GeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous Computing.

ABSTRACT: Computational modeling of drug binding to proteins is an integral component of direct drug design. Particularly, structure-based virtual screening is often used to perform large-scale modeling of putative associations between small organic molecules and their pharmacologically relevant protein targets. Because of a large number of drug candidates to be evaluated, an accurate and fast docking engine is a critical element of virtual screening. Consequently, highly optimized docking codes are of paramount importance for the effectiveness of virtual screening methods. In this communication, we describe the implementation, tuning and performance characteristics of GeauxDock, a recently developed molecular docking program. GeauxDock is built upon the Monte Carlo algorithm and features a novel sc

SUBMITTER: Fang Y 

PROVIDER: S-EPMC4946785 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature