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Communication Dans Un Congrès Année : 2007

Grid enabled high throughput virtual screening against four different targets implicated in malaria

Résumé

After having deployed a first data challenge on malaria and a second one on avian flu, respectively in summer 2005 and spring 2006, we are demonstrating here again how efficiently the computational grids can be used to produce massive docking data at a high-throughput. During more than 2 months and a half, we have achieved at least 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; in this case it is the FlexX commercial docking software which is used to dock the whole ZINC database against 4 different targets.
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Dates et versions

in2p3-00144576 , version 1 (03-05-2007)

Identifiants

  • HAL Id : in2p3-00144576 , version 1

Citer

J. Salzemann, V. Kasam, N. Jacq, A. Maass, H. Schwichtenberg, et al.. Grid enabled high throughput virtual screening against four different targets implicated in malaria. Healthgrid 2007 conference, Apr 2007, Genève, Switzerland. pp.47-54. ⟨in2p3-00144576⟩
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