title: Demonstration of in silico docking at a large scale on grid infrastructure.
abstract: 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.
authors.affiliation: Laboratoire de Physique Corpusculaire, Université Blaise Pascal/IN2P3-CNRS UMR, 6533, France.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Jacq
authors.forename: Jean
authors.initials: J
authors.lastname: Salzemann
authors.forename: Yannick
authors.initials: Y
authors.lastname: Legre
authors.forename: Matthieu
authors.initials: M
authors.lastname: Reichstadt
authors.forename: Florence
authors.initials: F
authors.lastname: Jacq
authors.forename: Marc
authors.initials: M
authors.lastname: Zimmermann
authors.forename: Astrid
authors.initials: A
authors.lastname: Maass
authors.forename: Mahendrakar
authors.initials: M
authors.lastname: Sridhar
authors.forename: Kasam
authors.initials: K
authors.lastname: Vinod-Kusam
authors.forename: Horst
authors.initials: H
authors.lastname: Schwichtenberg
authors.forename: Martin
authors.initials: M
authors.lastname: Hofmann
authors.forename: Vincent
authors.initials: V
authors.lastname: Breton
mesh_terms: D005060:Europe; D006801:Humans; D008288:Malaria / Q000188:drug therapy*; D008490:Medical Informatics / Q000458:organization & administration*; D004364:Pharmaceutical Preparations; D012984:Software
chemical_list: D004364:Pharmaceutical Preparations