Image Courtesy EGEE |
The first biomedical data challenge for drug discovery ran successfully this summer on the EGEE grid production service. Entitled WISDOM (Wide In Silico Docking on Malaria), the challenge used 1,000 computers in 15 countries simultaneously, resulting in over 46 million docked ligands. This type of scientific challenge would not be possible without the EGEE grid infrastructure, as in silico docking usually produces only around 100,000 docked ligands when carried out on classical computer clusters.
In silico docking enables researchers to compute the probability that potential drugs will dock with a target protein. This very promising approach may speed up and reduce the cost to develop new drugs to treat diseases such as malaria. This data challenge demonstrates how grid computing can help drug discovery research, as it is a step towards realizing a full in silico drug discovery platform that would use a docking approach to propose new inhibitors for the target proteins implicated in malaria.
The Drug Discovery application used to carry out the in silico docking has been running on the EGEE production service since December 2004. Next steps for the application include sorting through terabytes of data to identify potential drugs to treat a range of diseases, and reducing the gap between virtual screening and real-world drug development.
"We have already set up a consortium of in silico researchers and pharmaceutical laboratories experienced in this area, and we plan to chemically synthesize and test at least some of the "virtual drug candidates" we generated in the Grid-based, virtual screening," said Dr. Martin Hoffman from the Fraunhofer Institute for Algorithms and Scientific Computing in Germany. "This could result in a significant number of physical drug candidate molecules which can then be further developed into real therapeutic compounds. These are exciting times in the drug discovery world."
The EGEE project has developed an international computing Grid infrastructure which provides scientists with access to major computing resources worldwide. The EGEE project has established a broad portfolio of over 20 applications across a wide range of industrial and academic sectors, including high energy physics, life sciences, earth sciences, astroparticle physics and computational chemistry.
Read the full EGEE press release
—Joanne Barnett, EGEE/TERENA
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