Journal
CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE
Volume 26, Issue 6, Pages 1268-1277Publisher
WILEY
DOI: 10.1002/cpe.3070
Keywords
virtual high-throughput screening; automated molecular docking; drug discovery; high-performance computing
Funding
- National Center for Computational Sciences (NCCS) [BIP015]
- NIH grant [1KL2RR031974]
- Georgetown Howard Universities Center for Clinical and Translational Science
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In this paper, we give the current state of high-throughput virtual screening. We describe a case study of using a task-parallel Message Passing Interface version of AutoDock4 to run a virtual high-throughput screen of one million compounds on the Jaguar Cray XK6 Supercomputer at Oak Ridge National Laboratory. We include a description of scripts developed to increase the efficiency of the predocking file preparation and postdocking analysis. A detailed tutorial, scripts, and source code for this Message Passing Interface version of AutoDock4 are available online at . Copyright (c) 2013 John Wiley & Sons, Ltd.
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