PASS biological activity spectrum predictions in the Enhanced open NCI Database Browser

被引：187

作者：

Poroikov, VV

Filimonov, DA

Ihlenfeldt, WD

Gloriozova, TA

Lagunin, AA

Borodina, YV

Stepanchikova, AV

Nicklaus, MC

机构：

[1] NCI, Med Chem Lab, Ctr Canc Res, NIH,NCI Frederick, Frederick, MD 21702 USA

[2] Russian Acad Med Sci, VN Orekhovich Inst Biomed Chem, Lab Struct Funct Based Drug Design, Moscow 119121, Russia

[3] Univ Erlangen Nurnberg, Inst Organ Chem, D-91052 Erlangen, Germany

[4] Univ Erlangen Nurnberg, Comp Chem Ctr, D-91052 Erlangen, Germany

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2003年 / 43卷 / 01期

关键词：

D O I：

10.1021/ci020048r

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：228 / 236

页数：9