title: Grid enabled high throughput virtual screening against four different targets implicated in malaria.
abstract: 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.
authors.affiliation: Laboratoire de Physique Corpusculaire, 63177 Aubière cedex, France.
authors.forename: Jean
authors.initials: J
authors.lastname: Salzemann
authors.forename: Vinod
authors.initials: V
authors.lastname: Kasam
authors.forename: Nicolas
authors.initials: N
authors.lastname: Jacq
authors.forename: Astrid
authors.initials: A
authors.lastname: Maass
authors.forename: Horst
authors.initials: H
authors.lastname: Schwichtenberg
authors.forename: Vincent
authors.initials: V
authors.lastname: Breton
mesh_terms: D016503:Drug Delivery Systems; D015195:Drug Design; D006801:Humans; D008288:Malaria / Q000188:drug therapy*; D008490:Medical Informatics; D014584:User-Computer Interface