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Research Article

Enhanced CACTVS Browser of the Open NCI Database

Wolf-Dietrich Ihlenfeldt,^‡ Johannes H. Voigt,^†^# Bruno Bienfait,^†^§ Frank Oellien,^‡ and Marc C. Nicklaus*^†

Laboratory of Medicinal Chemistry, Center for Cancer Research, National Cancer Institute, National Institutes of Health, NCI/Frederick, 376 Boyles Street, Frederick, Maryland 21702, and Computer Chemistry Center and Institute for Organic Chemistry, University of Erlangen-Nuremberg, Ngelsbachstrasse 25, D-91052 Erlangen, Germany

J. Chem. Inf. Comput. Sci., 2002, 42 (1), pp 46–57

DOI: 10.1021/ci010056s

Publication Date (Web): January 28, 2002

‡

Computer Chemistry Center.

†

Laboratory of Medicinal Chemistry.

Present address: Schering-Plough Research Institute 2015 Galloping Hill Road, K15-L-0300 Kenilworth, NJ 07033.

Present address: ChemCodes Inc., 1300 Englert Dr. Ste. G, Durham, NC 27713.

Corresponding author phone: (301)846-5903; e-mail: mn1@ helix.nih.gov.

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 on 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 can 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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