Demonstration of In Silico Docking at a Large Scale on Grid Infrastructure
Nicolas Jacq, Jean Salzemann, Yannick Legre, Matthieu Reichstadt, Florence Jacq, Marc Zimmermann, Astrid Maaß, Mahendrakar Sridhar, Kasam Vinod-Kusam, Horst Schwichtenberg, Martin Hofmann, Vincent Breton
WISDOM stands for World-wide In Silico Docking On Malaria. First step toward enabling the in silico drug discovery pipeline on a grid infrastructure, this CPU consuming application generating large data flows was deployed successfully on EGEE, the largest grid infrastructure in the world, during the summer 2005. 46 million docking scores were computed in 6 weeks. The proposed demonstration presents the submission of in silico docking jobs at a large scale on the grid. The demonstration will use the new middleware stack gLite developed within the EGEE project.
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