Enhanced CACTVS browser of the Open NCI Database.
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.
Ihlenfeldt
Wolf-Dietrich
WD
Computer Chemistry Center and Institute for Organic Chemistry, University of Erlangen-Nuremberg, Nägelsbachstrasse 25, D-91052 Erlangen, Germany.
Voigt
Johannes H
JH
Bienfait
Bruno
B
Oellien
Frank
F
Nicklaus
Marc C
MC
D016208:Databases, Factual; D006801:Humans; D020407:Internet; D008958:Models, Molecular; D015394:Molecular Structure; D009316:National Institutes of Health (U.S.); D009369:Neoplasms; D014481:United States; D014584:User-Computer Interface