DATABASE: Small-Molecule Central

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Science  29 Oct 2004:
Vol. 306, Issue 5697, pp. 787
DOI: 10.1126/science.306.5697.787a

Drug chemists and basic scientists seeking data on biologically active molecules can now turn to the chemical equivalent of GenBank, the public DNA sequence repository. The PubChem database was launched last month by the National Institutes of Health's (NIH's) National Center for Biotechnology Information. The site—searchable by substance, chemical structure, and assay—holds standardized data on nearly 900,000 small molecules, from drugs to pollutants such as dioxin. Type in “Vioxx,” the arthritis drug just pulled from the market for safety reasons, and you get links to information on 11 similar compounds, hundreds of related abstracts in PubMed, and results from 58 bioassays, or test tube studies of the drug's activity, in a National Cancer Institute database. That's just the beginning. Starting next year, PubChem will store assay results for up to a million molecules generated by new high-throughput chemical screening centers as part of NIH's Roadmap initiative (Science, 18 June, p. 1728). In addition, as with GenBank, the community will be invited to submit data to PubChem.

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