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Enhanced CACTVS browser of the open NCI database

  1. Author:
    Ihlenfeldt, W. D.
    Voigt, J. H.
    Bienfait, B.
    Oellien, F.
    Nicklaus, M. C.

  2. Author Address

    NCI Frederick, Med Chem Lab, Ctr Canc Res, NIH, 376 Boyles St, Frederick, MD 21702 USA. NCI Frederick, Med Chem Lab, Ctr Canc Res, NIH, Frederick, MD 21702 USA. Univ Erlangen Nurnberg, Inst Organ Chem, D-91052 Erlangen, Germany. Univ Erlangen Nurnberg, Comp Chem Ctr, D-91052 Erlangen, Germany. Nicklaus MC NCI Frederick, Med Chem Lab, Ctr Canc Res, NIH, 376 Boyles St, Frederick, MD 21702 USA.
    1. Year: 2002
  2. Journal: Journal of Chemical Information and Computer Sciences
    1. 42
    2. 1
    3. Pages: 46-57
  4. Type of Article: Article
  1. Abstract:

    A Web-based, graphical user interface has been developed to conduct rapid searches by numerous criteria in the more than 250 000 structures of the Open NCI Database. It is based oil the chemistry information toolkit CACTVS. Nearly all structures and anticancer and anti-HIV screening data provided by NCI's Developmental Therapeutics Program have been included. This data set has been augmented by a large amount of additional. mostly computed, data, such as calculated log P values, predicted biological activities, systematically determined names, and others. Complex boolean searches are possible. Flexible substructure searches have been implemented. The user call conduct 3D pharmacophore queries in up to 25 conformations precalculated for each compound. Numerous output formats as well as 2D and 3D visualization options are provided. It is possible to export search results in various forms and with choices for data contents in the exported files, for structure sets ranging in size from a single compound to the entire database. Only a Web browser is needed to use this service, with a few plug-ins being useful but optional.

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