Information Technology Reference
In-Depth Information
14.4 Second Data Challenge on Malaria ......................................... 377
14.4.1 Introduction ..................................................................... 377
14.4.2 Evolution of the Production Environment .................. 379
14.4.3 Data Challenge Deployment ......................................... 381
14.4.4 Postdocking Analysis and MD Rei nement ................ 382
14.5 Conclusion and Perspectives .................................................... 383
Acknowledgments .............................................................................. 385
References ............................................................................................ 386
14.1
The goal of this chapter is to present the WISDOM initiative, which is one of
the main accomplishments in the use of grids for biomedical sciences
achieved on grid infrastructures in Europe. Researchers in life sciences are
among the most active scientii c communities on the EGEE infrastructure.
As a consequence, the biomedical virtual organization stands fourth in
terms of resources consumed in 2007, with an average of 7000 jobs submitted
every day to the grid and more than 4 million hours of CPU consumed in
the last 12 months. Only three experiments on the CERN Large Hadron
Collider have used more resources. Compared to particle physics, the use of
resources is much less centralized as about 40 different scientii c applica-
tions are now currently deployed on EGEE. Each of them requires an amount
of CPU that ranges from a few to a few hundred CPU years. Thanks to the
20,000 processors available to the users of the biomedical virtual organiza-
tion, crunching factors in the hundreds are witnessed routinely. Such
performances were already achieved on supercomputers but at the cost of
reservation and long delays in the access to resources. On the contrary, grid
infrastructures are constantly open to the user communities.
Such changes in the scale of the computing resources made continuously
available to the researchers in biomedical sciences open opportunities for
exploring new i elds or changing the approach to existing challenges. In
this chapter, we would like to show the potential impact of grids in the i eld
of drug discovery through the example of the WISDOM initiative.
Introduction
14.2
Grid-Enabled Drug Discovery
14.2.1
In Silico
Drug Discovery: Requirements and Grid Added Value
The pharmaceutical R&D enterprise presents unique challenges for informa-
tion technologists and computer scientists. The diversity and complexity of
 
 
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