In January, the World-wide In Silico Docking On Malaria (WISDOM) initiative finished its latest drug-discovery challenge with an average of 80,000 compounds analysed each hour on the EGEE Grid infrastructure. In total, the challenge processed more than 140 million possible docking arrangements between drug compounds and target proteins of the malaria parasite.
Between 1 October and 31 January this virtual-screening challenge of the international WISDOM initiative targeted compounds of interest for discovering drugs against neglected diseases. WISDOM uses in silico docking, where researchers use computing systems to calculate the probability that potential drugs will dock with a target protein. This allows the researchers to rule out the majority of potential drugs, so that they can concentrate on the most promising compounds in laboratory tests. The procedure speeds up the screening process and reduces the cost of drug development to treat diseases such as malaria.
This challenge was the consequence of the first large-scale in silico docking, when WISDOM docked more than 41 million compounds in summer 2005 in just six weeks, the equivalent of 80 years work for a single PC. The WISDOM team identified some 5000 interesting compounds, from which they found three families of molecules that could be effective against the malaria parasite. A second computing challenge targeting avian flu in April and May 2006 (CERN Courier September 2006 p18) has interested the biomedical-research community, so that laboratories in France, Italy, Venezuela and South Africa proposed targets for the second challenge against neglected diseases.
During the 10 weeks of the challenge, the project used the equivalent of 420 years of computing power of a single PC. Up to 5000 computers were used simultaneously in 27 countries, generating a total of 2000 GB of useful data.