Abstract
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 http://www.bio.utk.edu/baudrylab/ autodockmpi.htm.
Original language | English |
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Pages (from-to) | 1268-1277 |
Number of pages | 10 |
Journal | Concurrency Computation Practice and Experience |
Volume | 26 |
Issue number | 6 |
DOIs | |
State | Published - Apr 25 2014 |
Keywords
- automated molecular docking
- drug discovery
- high-performance computing
- virtual high-throughput screening
ASJC Scopus subject areas
- Theoretical Computer Science
- Software
- Computer Science Applications
- Computer Networks and Communications
- Computational Theory and Mathematics