The Drug Discovery application, where scientists carry out "in silico" docking, has been running on the EGEE production service since December 2004. In silico docking enables researchers to compute the probability that potential drugs will dock with a target protein - in this particular case that potential drugs will dock on the active site of one of the malaria parasite proteins.
On a single computer, a study like this with 100.000 potential drugs would normally require six months to complete but on the EGEE Grid it was achieved in just two days. The next step is to increase the performance of the application and compute millions of potential drugs in only a few weeks, a real possibility with the EGEE Grid. Working at this rate, researchers hope to take a significant step towards finding a new drug to treat this widespread disease which affects millions of people every year.
The application is currently used by the Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI) in Germany and the Corpuscular Physics Laboratory of Clermont-Ferrand in France, but potentially could also be used by further institutes to find cures for diseases, such as dengue fever.
Dr. Martin Hofmann, Drug Discovery Application Supervisor at SCAI, stated: "Without the Grid, such large scale studies would be expensive and very time consuming. The Grid allows biologists and chemists to focus their experimental work on the most promising potential drugs, reducing the time required to develop commercial drugs for malaria and indeed, other diseases." Martin Hofmann added: "The Grid could be the catalyst for drug development that brings together the actors - biochemists, physicians and computational chemists - and pushes them ahead in the same direction."
The EGEE project has developed an international computing Grid infrastructure which provides scientists with access to major computing resources worldwide. To date, the EGEE project has established a broad portfolio of applications across a wide range of industrial and academic sectors including High Energy Physics, Life Sciences, Earth Sciences, Astroparticle Physics and Computational Chemistry. There are over 20 different applications now running on EGEE.