TY - GEN
T1 - Accelerating virtual high-throughput ligand docking
T2 - 3rd International Emerging Computational Methods for the Life Sciences Workshop, ECMLS 2012
AU - Ellingson, Sally R.
AU - Dakshanamurthy, Sivanesan
AU - Brown, Milton
AU - Smith, Jeremy C.
AU - Baudry, Jerome
PY - 2012
Y1 - 2012
N2 - We describe a case study of using a task-parallel MPI version of Autodock4 [1,3] 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 MPI version of Autodock4 are available online at http://www.bio.utk.edu/baudrylab/autodockmpi.htm.
AB - We describe a case study of using a task-parallel MPI version of Autodock4 [1,3] 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 MPI version of Autodock4 are available online at http://www.bio.utk.edu/baudrylab/autodockmpi.htm.
KW - automated molecular docking
KW - drug discovery
KW - high-performance computing
KW - virtual high-throughput screening
UR - http://www.scopus.com/inward/record.url?scp=84878519399&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84878519399&partnerID=8YFLogxK
U2 - 10.1145/2483954.2483961
DO - 10.1145/2483954.2483961
M3 - Conference contribution
AN - SCOPUS:84878519399
SN - 9781450313391
T3 - ECMLS 2012 - 3rd International Emerging Computational Methods for the Life Sciences Workshop
SP - 33
EP - 37
BT - ECMLS 2012 - 3rd International Emerging Computational Methods for the Life Sciences Workshop
Y2 - 18 June 2012 through 18 June 2012
ER -