TY - GEN
T1 - High-throughput virtual molecular docking
T2 - 2nd International Workshop on Emerging Computational Methods for the Life Sciences, ECMLS'11, Co-located with 20th International ACM Symposium on High-Performance Parallel and Distributed Computing, HPDC 2011
AU - Ellingson, Sally R.
AU - Baudry, Jerome
PY - 2011
Y1 - 2011
N2 - Virtual molecular docking is a computational method used in computer-aided drug discovery that calculates the binding affinity of a small molecule drug candidate to a target protein and greatly reduces the time and cost of suggesting new potential pharmaceuticals. This high-throughput screening is a task parallel process and therefore well suited for distributed computing. In this study, we use the open source Hadoop framework implementing the MapReduce paradigm for distributed computing on a cloud platform and the widely used molecular docking program AutoDock. Our high-throughput virtual docking implementation, AutoDockCloud, showed a speed-up of 450 on Kandinsky, a cloud computer located at Oak Ridge National Laboratory.
AB - Virtual molecular docking is a computational method used in computer-aided drug discovery that calculates the binding affinity of a small molecule drug candidate to a target protein and greatly reduces the time and cost of suggesting new potential pharmaceuticals. This high-throughput screening is a task parallel process and therefore well suited for distributed computing. In this study, we use the open source Hadoop framework implementing the MapReduce paradigm for distributed computing on a cloud platform and the widely used molecular docking program AutoDock. Our high-throughput virtual docking implementation, AutoDockCloud, showed a speed-up of 450 on Kandinsky, a cloud computer located at Oak Ridge National Laboratory.
KW - Cloud computing
KW - Drug discovery
KW - Hadoop
KW - High-throughput virtual docking
UR - http://www.scopus.com/inward/record.url?scp=79960933304&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79960933304&partnerID=8YFLogxK
U2 - 10.1145/1996023.1996028
DO - 10.1145/1996023.1996028
M3 - Conference contribution
AN - SCOPUS:79960933304
SN - 9781450307024
T3 - ECMLS'11 - Proceedings of the 2nd International Workshop on Emerging Computational Methods for the Life Sciences
SP - 33
EP - 38
BT - ECMLS'11 - Proceedings of the 2nd International Workshop on Emerging Computational Methods for the Life Sciences
Y2 - 8 June 2011 through 8 June 2011
ER -