New data resource to advance computer-aided d...(unwanted side effects that could limit t...)

To build the resource, Carlson and her co-investigators at the University of Michigan will gather molecular data from existing resources and will work with others to generate new data. A major activity will be the collection of unpublished data from pharmaceutical company scientists, who emphasized both the need for this information and a willingness to share it during public meetings leading to the establishment of the new resource.

The team also will draw from published literature as well as from Carlson's Binding MOAD (for "Mother of All Databases"), which contains more than 11,000 protein-ligand complexes, and the PDBbind database, which was developed by co-investigator Shaomeng Wang, Ph.D., and provides experimentally measured binding data. The team will conduct experiments to address any gaps in the data and sponsor community-wide events to facilitate collaboration among scientists.

"The ability to screen compounds and accurately predict their binding properties using only computers would greatly impact the drug development process and many other aspects of biomedical research." said Berg.

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