DeltaSoft/ChemAxon Tools Empowering Screening, Lead Compound Discovery, SAR optimization for GPCR Targets in the RTI Drug Discovery Center

presentation · 7 years ago
by Danni Harris (RTI International)
JChem Cartridge Standardizer MarvinSketch Structure Checker

The manner in which DeltaSoft and ChemAxon tool sets have empowered discovery of novel lead compounds for both deorphanized and orphan GPCR receptors is described. Modules tracking high throughput screening in the RTI Drug Discovery Center based on the DeltaSoft ChemCart platform and the ChemAxon cartridge have enabled rapid advances in discovery of new ligands for medicinal chemistry optimization for recently deorphanized GPCRs. The manner in which custom modules were implemented in ChemCart to provide: 1) screening center audit trails, 2) initial SAR for center chemists based on screening biodata and ChemAxon properties, and 3) a facile interface between DeltaSoft/ChemAxon databases with GPU powered parallelized computational chemistry facilitating ligand and structure based design is described with targeted examples.

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