From gene to lead: In silico warfare on the West Nile virus


Luke S. Fisher, Dana Haley-Vicente, and Anne Marie Quinn. Lead Identification and Optimization, Accelrys Inc, 596 Midnight Pass, Antioch, IL 60002
Can we produce reliable structural models of the proteins encoded by the West Nile virus genome even when sequence identity is low among homologs? Such structural information is critical to further efforts to design drugs to fight the onslaught of disease. Here we show that the Discovery StudioŽ (DS) GeneAtlas pipeline can be used to produce reliable structural and functional annotation of the proteins encoded by the West Nile virus genome. The 3D homology models generated have been used as the biological targets for lead finding experiments that include a combination of docking and de novo design. New chemotypes identified have also been prioritized based on their 'drug-like' characteristics and synthetic feasibility.

Advances in Virtual High-Throughput Screening
1:30 PM-5:00 PM, Wednesday, August 25, 2004 Pennsylvania Convention Center -- 110A&B, Oral

8:00 PM-10:00 PM, Monday, August 23, 2004 Pennsylvania Convention Center -- Hall D, Sci-Mix

Division of Chemical Information

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