Computer–Aided Drug Design Gets Boost | October 20, 2008 Issue - Vol. 86 Issue 42 | Chemical & Engineering News
Volume 86 Issue 42 | p. 39 | Concentrates
Issue Date: October 20, 2008

Computer–Aided Drug Design Gets Boost

Department: Government & Policy
NIGMS’s
program will improve software to predict how a druglike molecule (black) binds to a protein.
Credit: Katrina Lexa
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NIGMS’s
program will improve software to predict how a druglike molecule (black) binds to a protein.
Credit: Katrina Lexa

NIH’s National Institute of General Medical Sciences is investing up to $5 million over the next five years in a program to improve the molecular data available for computer-based drug design. Community Structure-Activity Resource will provide data on proteins that bind small druglike molecules to help researchers develop more accurate computer programs that identify potential drug candidates. “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,” NIGMS Director Jeremy M. Berg says. Heather A. Carlson, a medicinal chemist at the University of Michigan, will lead the effort to gather existing molecular data and work with others to generate new data on protein-ligand complexes. The resulting structural and binding information will be housed in a Web-based database that will be freely accessible.

 
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