Interactive rapid ligand prototyping: The MindRocket

COMP 57

Chris M.W. Ho, www.newdrugdesign.com, www.newdrugdesign.com, Drug Design Methodologies, LLC, 4355 Maryland #105, St. Louis, MO 63108
Numerous products are available to discover viable drug leads through virtual screening. However, drug refinement entails a collaborative effort between computational and synthetic chemists. Ideal design tools should empower chemists to utilize their knowledge of the active site and exploit their synthetic intuition. The MindRocket is a ligand development system that allows chemists to rapidly generate, dock, visualize, and iteratively amend novel chemical structures on the fly. Optimal poses are quickly determined with full ligand-receptor flexibility using scoring functions derived from user structure activity data. Immediate feedback is provided for refinement. Series of structures can be enumerated using scaffolds via Markush-like descriptors. A key aspect of this software is novel technology incorporating user constraints and ADMET properties to govern synthetic feasibility and rapidly eliminate undesired chemical constructs. This presentation will discuss the MindRocketís unique capabilities along with specific applications that demonstrate its value in ligand optimization.
 

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