PASS biological activity spectrum predictions in the enhanced open NCI database browser.
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.
Poroikov
Vladimir V
VV
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.
Filimonov
Dmitrii A
DA
Ihlenfeldt
Wolf-Dietrich
WD
Gloriozova
Tatyana A
TA
Lagunin
Alexey A
AA
Borodina
Yulia V
YV
Stepanchikova
Alla V
AV
Nicklaus
Marc C
MC
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
D000970:Antineoplastic Agents