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In Silico Docking on Grid Infrastructures

Abstract : WISDOM (World-wide In Silico Docking On Malaria) is an European initiative to enable the in silico drug discovery pipeline on a grid infrastructure. WISDOM has deployed a large scale docking experiment on the EGEE infrastructure. Three goals motivated this first experiment. The grid goal was the deployment of a CPU consuming application generating large data flows to test the grid operation and services. The biological goal was to propose new inhibitors for a family of proteins produced by Plasmodium falciparum. The biomedical informatics goal was the deployment of in silico virtual docking on a grid infrastructure. The first large scale docking experiment ran on the EGEE grid production service from 11 July 2005 until 19 August 2005. It saw over 46 million docked ligands, the equivalent of 80 years on a single PC, in about 6 weeks. Up to 1700 computers were simultaneously used in 15 countries around the world. WISDOM demonstrated how grid computing can help drug discovery research by speeding up the whole process and reduce the cost to develop new drugs to treat diseases such as malaria. The sheer amount of data generated indicates the potential benefits of grid computing for drug discovery and indeed, other life science applications. Commercial software with a server license was successfully deployed on more than 1000 machines in the same time. Issues related to the deployment and the monitoring of the in silico docking experiment as well as experience with grid operation and services will be presented.
keyword : WISDOM malaria
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http://hal.in2p3.fr/in2p3-00114363
Contributor : Jeanine Pellet <>
Submitted on : Thursday, November 16, 2006 - 2:57:09 PM
Last modification on : Thursday, January 11, 2018 - 6:13:48 AM

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  • HAL Id : in2p3-00114363, version 1

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N. Jacq, Vincent Breton. In Silico Docking on Grid Infrastructures. 2nd Nordic Grid Neighbourhood Conference, May 2006, Otaniemi, Finland. ⟨in2p3-00114363⟩

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