title: PASS biological activity spectrum predictions in the enhanced open NCI database browser.
abstract: The application of the program PASS (Prediction of Activity Spectra for Substances) to about 250 000 compounds of the NCI Open Database and the incorporation of over 64 million PASS predictions in the Enhanced NCI Database Browser are described. A total of 565 different types of activity are included, encompassing general pharmacological effects, specific mechanisms of action, known toxicities, and others. Application of this Web-based service to prediction of activities of the kinds "Angiogenesis inhibitor," "Antiviral (HIV)", and a set of activities that can be associated with antineoplastic action are reported. For this latter data set, a very substantial enrichment over random selection was found in the PASS predictions. It is shown how the user can conduct complex searches by combining ranges of PASS-predicted probabilities of compounds to be active or to be inactive, respectively, with, e.g., value ranges of physicochemical parameters, presence or absence of particular substructural fragment, and other search criteria.
authors.affiliation: Laboratory of Structure-Function Based Drug Design, V.N. Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, 10 Pogodinskaya Street, Moscow 119121, Russia.
authors.forename: Vladimir V
authors.initials: VV
authors.lastname: Poroikov
authors.forename: Dmitrii A
authors.initials: DA
authors.lastname: Filimonov
authors.forename: Wolf-Dietrich
authors.initials: WD
authors.lastname: Ihlenfeldt
authors.forename: Tatyana A
authors.initials: TA
authors.lastname: Gloriozova
authors.forename: Alexey A
authors.initials: AA
authors.lastname: Lagunin
authors.forename: Yulia V
authors.initials: YV
authors.lastname: Borodina
authors.forename: Alla V
authors.initials: AV
authors.lastname: Stepanchikova
authors.forename: Marc C
authors.initials: MC
authors.lastname: Nicklaus
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D016208:Databases, Factual; D020407:Internet; D009316:National Institutes of Health (U.S.); D012984:Software; D013329:Structure-Activity Relationship; D014481:United States
chemical_list: D000970:Antineoplastic Agents