Karl Harrison, Oxford University reports in a Virtual Talk on the Cheminformatics and Modelling site on the drug research they have carried out using a Grid computing approach on a massive scale. This Oxford University/UD.com Project has covered three areas: anti-cancer drug discovery, anthrax poison cures, and recently investigating smallpox virus enzymes. The Project has been able to harness 300,000 years of computing time as a result of PC computing cycles donated by more than 2 million project members. With such a massive donation the project was effectively deploying a distributed calculation engine that was faster than the world’s fastest current supercomputer. (continued...)
Using a variational approach in which random substituents were added, an initial library of 35 million existing compounds was extended to build a massive library of 3.5 billion compounds including many novel compounds which were screened against cancer and anthrax protein targets using a pharmacophore matching approach. Impressively, such calculations were achieved in 3 weeks. A second phase calculation deploying a 3D ligand flexible docking approach was then carried out.
Currently there is no known cure to a Smallpox infection, although a vaccination does exist. Although Smallpox had been eradicated by vaccination by 1977, our current world's population is unprotected in the event of its deployment in a bioterrorist attack. Using the Grid approach in Spring 2003 the Project was able to screen over 35 million compounds from existing chemical libraries against an enyzme target on the Smallpox virus, deploying the 3D ligand flexible docking approach. Following further ligand calculations including Lipinski Rule analysis a small set of ca. 45 lead compounds was produced. As the project received US government funding support, these results were handed over to the US government in September 2003.
You can listen to the recorded talk at any time from the Cheminformatics & Modelling Community of Practice site at eCheminfo.com
Barry Hardy
www.douglasconnect.com
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