Description:World Wide In Silico Docking On Malaria
Abstract:The WISDOM initiative started in 2004 as a collaboration between Fraunhofer Institute SCAI and CNRS: the initial idea was to use the computing resources offered by the EGEE project to select drug-like molecules active on a biological target to fight malaria. The choice of malaria is due to the fact that tropical and neglected diseases suffer from a lack of Research and Development because of the cost to bring to market new drugs. A way to reduce the cost is to develop in silico approaches, which are significantly cheaper than in vitro approaches.
An important step in the drug discovery process is virtual screening, which is about selecting drug-like molecules active on a specific biological target by computing the binding energy of the molecule to the target active site. The prerequisite for the use of virtual screening is to know the three-dimensional structure of both the drug-like molecules and the target active site. The 3D structures of more than 3 million chemical compounds are now available in public databases like ChemBridge and ZINC while the Protein Data Base provides the structure of more than 50.000 proteins of biological interest. Since 2004, the WISDOM initiative has successfully deployed large scale virtual screening computations on grid infrastructures in order to find new drugs against malaria, avian flu and diabetes. Meanwhile, it has also grown into a multidisciplinary collaboration of biologists, biochemists, bioinformaticians and e-scientists from Africa, Asia and Europe. Several thousands of CPUs have been used on e-infrastructures like AuverGrid in France, EUChinaGrid and TWGrid in Asia, EUMedGrid in Africa, OSG and Digital Ribbon in the United States and of course EGEE which has provided the majority of the resources. About 20% of the drug-like molecules selected in silico have been confirmed by in vitro tests to be active inhibitors and most promising molecules have been patented.