Development of a Stereochemical Structure-Activity Relationships Viewer to Analyze HTS Data Generated from DOS Compound Collections

presentation · 7 years ago
by Carol Mulrooney (Broad Institute)
JChem Base

Integration of flexible data analysis tools with cheminformatics methods is a prerequisite for successful identification and validation of “hits” in high-throughput screening (HTS) campaigns. We have designed, developed and implemented a suite of robust yet flexible cheminformatics tools to support HTS activities at the Broad Institute. One of these tools, an “S/SAR viewer,” has been designed specifically for the Broad Institute’s diversity-oriented synthesis (DOS) collection. The compounds in this collection are rich in chiral centers and the full complement of all possible stereoisomers of a given compound are present in the collection. The “S/SAR viewer” allows rapid identification of both structure/activity relationships (SAR) and stereo-structure/activity relationships (SSAR) present in HTS data from the DOS collection. This enables the prioritization and analysis of hits from diverse compound collections, allowing for informed decisions for follow-up biology and chemistry efforts. We use TIBCO Spotfire to visualize the data, and to provide the necessary structural information we used ChemAxon JChemBase to calculate R-group decomposition for the DOS compounds.

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