The Evolution of the Broad Chemical Biology Informatics Platform
The Chemical Biology Platform within the Broad Institute screens both the Molecular Libraries Small Molecule Repository (MLSMR) and a unique compound collection synthesized internally through diversity oriented synthesis, yielding novel starting points for follow-up chemistry in a range of disease areas including cancer, diabetes, and psychiatric illnesses. The supporting informatics needs include sample tracking, analysis of high-throughput assay data, hit evaluation, and analysis of compounds by patterns of activity across multiple assays (e.g., to understand mechanism of action). Data and results have been made public first through ChemBank and subsequently through PubChem and CARS. As our focus has shifted from infrastructure development to supporting the discovery of putative novel therapeutics, our informatics requirements now include capture of the entire discovery life cycle (assay development, HTS, lead optimization, ADME etc.).
This presentation describes the evolving informatics needs relative to probe and drug discovery. It includes an overview of informatics initiatives with a focus on our current Chemical Biology Informatics Platform (CBIP), and our plans to evolve toward a modular system that enables biologists, chemists, and computational scientists to integrate chemical and biological data. Success stories that highlight the ChemAxon family of products since the transition from a legacy chemistry cartridge in March 2010 will be presented including how we have integrated ChemAxon into our environment over the past year-and-a-half: hit calling for high-throughput screens, cherry picking of compounds for retest, and stereo-structure-activity relationship analysis.