Monday, October 13, 2008

Computers Helping Design Drugs

The National Institute of General Medical Sciences (NIGMS) is taking computer-aided drug design to the next level. The University of Michigan will lead the effort to expand and enhance the molecular data needed to develop computer programs that can more accurately predict potential drug candidates. In order to do this, researchers want to have access to data housed in a web-based resource that can be accessed for free.

To provide more data and build the web-based resource, NIGMS will provide $5 million over five years. Researchers at the University of Michigan will gather molecular data from existing resources, from published data and databases, and will work with others to generate new data. A major source will be the collection of unpublished data from pharmaceutical company scientists who are willing to share the data during public meetings.

According to the Director of NIGMS Jeremy M. Berg, Ph.D., the ability to screen compounds and accurately predict their binding properties using only computers could greatly impact the drug development process and many other aspects of biomedical research. If we know the structure of a compound bound to a drug target, researchers should be able to tell how tightly the compound binds which is critical to drug development.

Dr. Berg notes that in practice, scientists are not able to do this well enough to contribute significantly to research progress. This web-based resource will make important structural and binding data available so researchers so that they will be able to tackle this problem.