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