Chemistry Central Blog

NIGMS funds new structure-activity database

The National Institute of General Medical Sciences (NIGMS), which is one of the National Institutes of Health, has announced funding of a project to enhance computer-aided drug design.  

The University of Michigan will lead the project to expand and enhance the molecular data needed to develop computer programs that more accurately predict potential drug candidates. The data will be presented in a free access online database.  The project is estimated to receive up to US$5 million over 5 years from the NIGMS.

Chemist Heather Carlson of the University of Michigan will oversee the creation and operation of the new Community Structure-Activity Resource.

To build it, Carlson and her co-investigators at the University of Michigan will gather molecular data from existing resources as well as generating 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 A major activity will be the collection of unpublished data from pharmaceutical company scientists, who emphasized both the need for this information and a willingness to share it.

The team also will draw from published literature as well as from Carlson’s Binding MOAD (“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, 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.

Posted by Jan Kuras at 12:54    Comments (0)