Combinatorial computational ligand optimization

COMP 60

Bruce Tidor, Biological Engineering Division & Department of Electrical Engineering and Computer Science, Biological Engineering Division & Department of Electrical Engineering and Computer Science, MIT, 77 Massachusetts Avenue, Room 32-212, Cambridge, MA 02139
Recent progress will be presented in the use of optimization approaches to study and design binding partners for proteins. The focus will be on methods for simultaneously satisfying packing and electrostatic constraints in a computationally efficient manner. Illustrative examples involving lead optimization as well as lead discovery will be presented, as well as cases of improving affinity and strategies for altering specificity of binding interactions.
 

Docking and Scoring
1:30 PM-4:20 PM, Monday, August 23, 2004 Pennsylvania Convention Center -- 109B, Oral

Division of Computers in Chemistry

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004