How computing is used to fight malaria

Malaria kills more than one million people each year, most of them young children living in Africa. Now physicists in the UK have shared their computers with biologists from countries including France and Korea in an effort to combat the disease. Using an international computing Grid spanning 27 countries, scientists on the WISDOM project analysed an average of 80,000 possible drug compounds against malaria every hour. In total, the challenge processed over 140 million compounds, with a UK physics Grid providing nearly half of the computing hours used.

The computers are all part of EGEE (Enabling Grids for E-sciencE), which brings together computing Grids from different countries and disciplines. During the challenge, the project used the equivalent of 420 years of computing power from a single PC. Up to 5000 computers were used simultaneously, generating a total of 2000 GB (2,000,000,000,000 bytes) of useful data.

UK computers were used from the Universities of Birmingham, Brunel, Cambridge, Durham, Edinburgh, Glasgow, Imperial College London, Lancaster, Manchester, Oxford, Queen Mary University of London, Royal Holloway University of London, Sheffield, University College London, CCLRC Rutherford Appleton Laboratory and the JET Facilities at Culham Science Centre.

The WISDOM endeavour would be impossible without support from BioSolveIT, a German firm who provided more than 6000 free floating licenses for their commercial docking program FlexX. “The WISDOM programme is very interesting and BioSolveIT is happy to sponsor this work,” says Dr Christian Lemmen, CEO of BioSolveIT. “The initiative takes full advantage of the speed and accuracy of FlexX — demonstrating the potential of the virtual screening technique in the search for drugs against neglected diseases.” Due to the initial success of the data challenge, the company even decided to extend the FlexX license for several weeks, which allowed studying a new target.

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