INDUSTRY

More public data and lots of it. That's what researchers from Indiana University will give drug researchers and scientists with a new set of web services made possible through the Chemical Informatics and Cyberinfrastructure Collaboratory (CICC), a partnership between the Pervasive Technology Labs at Indiana University , the IU School of Informatics, and the IUB Department of Chemistry. The group will be demonstrating the new web services for the first time at this week's annual Supercomputing (SC06) conference in Tampa , Florida. The CICC team began runing sets of complex calculations on IU's Big Red supercomputer in October that will result in information and data useful to researchers looking to identify new drugs, as well as to scientists in other research areas. Data that will be made publicly available includes three-dimensional structural representations of all the nearly eight million molecules in the National Institutes of Health's PubChem -- a database that provides information on the biological activities of small molecules. Basic quantum mechanical data on those same molecules, as well as initial protein “docking” calculations for several targets of interest to cancer drug research, will also be made available. Initial data will be available in January 2007, from the CICC Web site. “This is a great example of what can be accomplished with supercomputing power at your disposal,” said Marlon Pierce, assistant director of the Community Grids Lab, part of Pervasive Technology Labs and an investigator on the CICC project. “With resources like Big Red and the TeraGrid we can conceive of running calculations on everything in PubChem and sharing that data in a way that it's never been publicly available before.” Scientists generally have to select specific molecules of interest based on past drug successes and then run calculations to learn more about the molecules. Because these calculations can be difficult and time consuming, researchers are usually only able to study a handful of molecules at a time. The CICC data will allow scientists to look at calculations for an essentially unlimited number of molecules, enhancing the possibility of new discoveries. The 3-D models improve on the 2-D models currently available in PubChem, and the docking calculations will help scientists identify which molecules successfully interact with a protein, indicating the possibility that they may be useful as a drug. “We're pleased to be developing something that can be an ongoing, shared asset to the scientific and medical community,” said Assistant Professor David Wild of the IU School of Informatics and an investigator on the project. “It's great to think that we may be providing some of the raw materials scientists use to make important or life-saving discoveries.” Pierce and others involved in the CICC project will be demonstrating the services at the Indiana University booth during the SC06 opening gala on Monday, November 13, at 7pm. The demonstration will be repeated on Wednesday, November 15, at 10am. This work was funded by the National Institutes of Health through the NIH Roadmap for Medical Research, Grant P20 HG003894. Information on the Molecular Libraries Roadmap Initiative can be obtained from its Web site.