ORGN 631 |
| Advances in high-throughput and high-content screening (HTS/HCS) and data analysis increasingly make possible global and cross-sectional analysis of small-molecule performance in biological systems. The Chemical Biology Program at the Broad Institute of Harvard and MIT, which functions in an open data-sharing environment, combines synthetic chemistry and compound acquisition to equip its screening facility with small molecules of many structural classes and from many points of origin. The screening facility, in turn, provides access to these molecules for a large community of both internal and visiting screeners, resulting in the annotation of these small molecules with a wide array of biological measurements using multiple screening technologies and approaches. We have developed a biology- and technology-agnostic scoring system for small-molecule annotation in "biological measurement space". Using this scoring system, we have analyzed multiple parallel experiments performed to annotate a common compound collection including natural products, commercially available drug-like molecules, and compounds resulting from diversity-oriented organic synthesis (DOS). We frame the overall collection of such measurements as a metric space in which similarities and differences in mutlidimensional small-molecule performance can be calculated. We further connect such unbiased analyses with term-based biological annotation both from the literature and by using controlled vocabularies to describe experiments carried out in the Broad Institute screening facility. We have implemented this overall strategy using ChemBank, a publicly available data repository and data-analysis environment, funded by the National Cancer Institute, that provides an evolving set of data, analysis tools, and visualizations to the global research community. |
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Chemical Information and Organic Chemistry: The Road Ahead
8:25 AM-12:00 PM, Wednesday, 13 September 2006 Moscone Center -- Room 131, Oral
Division of Organic Chemistry |