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Communication Dans Un Congrès Année : 2007

Large scale deployment of molecular docking application on computational grid infrastructures for combating malaria

Résumé

Computational grids are solutions for several biological applications like virtual screening or molecular dynamics where large amounts of computing power and storage are required. The WISDOM project successfully deployed virtual screening at large scale on EGEE grid infrastructures in the summer 2005 and achieved 46 million dockings in 45 days, which is equivalent to 80 CPU years. WISDOM is one good example of a successful deployment of an embarrassingly parallel application. In this paper, we describe the improvements in our deployment. We screened ZINC database against four targets implicated in malaria. During more than 2 months and a half, we have achieved 140 million dockings, representing an average throughput of almost 80,000 dockings per hour. This was made possible by the availability of thousands of CPUs through different infrastructures worldwide. Through the acquired experience, the WISDOM production environment is evolving to enable an easy and fault-tolerant deployment of biological tools
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Dates et versions

in2p3-00150129 , version 1 (29-05-2007)

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  • HAL Id : in2p3-00150129 , version 1

Citer

V. Kasam, J. Salzemann, N. Jacq, A. Mass, Vincent Breton. Large scale deployment of molecular docking application on computational grid infrastructures for combating malaria. Fifth International Workshop on Biomedical Computations on the Grid and Seventh IEEE International Symposium on Cluster Computing and the Grid (BioGrid'07), May 2007, Rio de Janeiro, Brazil. 6 p. ⟨in2p3-00150129⟩
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