Carol Mulrooney (Broad Institute): Development of a Stereochemical SAR Viewer
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 #39;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 JChem Base to calculate R-group decomposition for the DOS compounds.From:chemaxonViews:1 0ratingsTime:19:13More inScience Technology<\/p>\n
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