New data resource to advance computer-aided d...( Advances in information technology h...)

Advances in information technology have shaped not only how we find or share information, but also how we make new medicines. A project just funded by the National Institutes of Health plans to take 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 more accurately predict potential drug candidates. The data will be housed in a Web-based resource that the scientific community and others interested in this information can access for free. The resource is estimated to receive up to $5 million over five years from NIH's National Institute of General Medical Sciences (NIGMS).

"If we know the structure of a compound bound to a drug target, we should be able to tell how tightly the compound bindsinformation critical to drug development. But, in practice, we are not able to do this well enough to contribute significantly to research progress," said NIGMS Director Jeremy M. Berg, Ph.D. "This resource has been established to make important structural and binding data available so researchers can tackle this problem."

Chemist Heather Carlson, Ph.D., of the University of Michigan's College of Pharmacy will oversee the creation and operation of the new Community Structure-Activity Resource, which will include detailed molecular information about proteins that bind small, drug-like molecules called ligands.

Most drugs work by latching onto proteins and altering a biological process. Researchers can use computational tools to study the structural and biophysical properties of a target protein and, from among tens of thousands of possible ligands, predict the relatively few that bind to the protein in a potentially useful way. These ligands may warrant further study as so-called lead compounds for drug discovery.

Computational tools can also indicate which compounds may interact with other proteins and cause
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