FreeFlowDB: Storage, Querying and Interacting with Structure-Activity Information from High-Throughput Drug Discovery
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Abstract
The state of the art in modern drug discovery involves investigating a large number of drug-like molecules using medium or high-throughput assays, oj?en being conducted against multiple targets. Managing the information generated in such processes requires the ability to deal with complex, multifarious data as well as the development of new user-data interaction paradigms that help glean patterns hidden in the multitude of data by emphasizing exploration and information assimilation. This paper describes our research in developing FreeFlowDB, a drug discovery information database system that is geared towarak storing both structural as well as high-throughput assay information generated as part of a typical drug discovery process. FreeFlowDB supports powerful structural querying facilities that subsume within a common algorithmic framework exact structural matching, sub-structure querying, and in-exact matching. Furthermore, the system supports uniJied visualization-query facilities that allow interacting with assay as well as structure-activity information. This allows eflcacious and intuitive query-analysis of large amounts of data for knowledge discovery. Case studies and experimental results demonstrate the capabilities of the system.
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