Drug Discovery in a grid environment

BIOMED Data Challenge launched, supported by HPCL EGEE infrastructure, University of Cyprus

In silico drug discovery is one of the most promising approaches to speed up the development and reduce the cost of new drugs. Many initiatives around the world (grid.org, World Community Grid, Decrypthon) use pervasive grids for virtual screening and large scale genomics comparative analysis relevant to drug discovery. Where pervasive grids only provide the benefits of distributed computing, the infrastructure of the EGEE (Enabling Grids for E-sciencE) project offers additional facilities in terms of data management and security. The main goal of this data challenge is to demonstrate, to those research communities which are active in the area of drug discovery (molecular chemistry labs, pharmaceutical laboratories), the relevance of grid infrastructures in comparison to cluster computing and pervasive grids.

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The results of this data challenge will be used by biologists and experts in the field of Biomedical Informatics. The main biological aim is to propose new inhibitors for a family of proteins produced by the parasite responsible for malaria. The target-compound complexes calculated during the data challenge will be published on the grid for the biological community interested in malaria research, and more specifically by the plasmepsin target. The data challenge results will be stored on permanent grid storage and a grid portal will give an easy access to the data (targets, compounds and results). Information will be addressed to different actors of the research on malaria or to pharmaceutical industries like the Roll Back Malaria Partnership (http://www.rbm.who.int/), the National Center for Scientific Calculations of Venezuela (http://www.cecalc.ula.ve), and Novartis (http://www.novartis.com/).

The High Performance Computing systems Lab at UCY - the primary partner of EGEE in Cyprus - has supported the Biomedical VO Data Challenge by dedicating part of the CyGrid computing resources for job execution and data storage. More than 700 jobs related to this Data Challenge have been executed on CyGrid resources during July 2005.

You can read more on EGEE and Malaria research in the related press release