Community Structure-Activity Resource: Data repository to improve docking and scoring.


James B. Dunbar Jr.,, College of Pharmacy Department of Medicinal Chemistry, University of Michigan, 428 Church Street, Ann Arbor, MI 48109
The Community Structure-Activity Resource is a center at the University of Michigan funded by the National Institutes of Health, specifically the National Institute of General Medical Sciences. The function of this center is to collect, curate, and disseminate data sets of crystal structures, biological binding affinities, and thermodynamic data to aid in the refinement of docking and scoring methodologies. These data sets are to come from in-house projects at the University of Michigan, other academic labs, a most importantly from industrial, large pharma, sources. Part of our remit is to fill in the gaps with synthesis, crystallography and biology targeted to augment, as best we can, what is currently available in terms of the full range of properties, binding affinities and other relevant characteristics involved in docking and scoring. This presentation will detail what we have done so far and what we plan for the future.

Herman Skolnik Award Symposium
8:30 AM-11:45 AM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- 204C, Oral

Division of Chemical Information

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009