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One-class classification as a novel method of ligand-based virtual screening: the case of glycogen synthase kinase 3β inhibitors.

Abstract：

:A virtual screening system based on one-class classification with molecular fingerprints as descriptors is developed and tested on a series of 1226 inhibitors and 209 noninhibitors of glycogen synthase kinase 3β (GSK-3β). The suggested system outperforms the ones based on pharmacophore hypothesis and molecular docking in a retrospective study. However, in a prospective study it should not be used as a sole classifier. The system is exceptionally useful for the identification of new scaffolds among the virtual screening results obtained with other methods.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

Karpov PV,Osolodkin DI,Baskin II,Palyulin VA,Zefirov NS

doi

10.1016/j.bmcl.2011.09.051

subject

Has Abstract

pub_date

2011-11-15 00:00:00

pages

6728-31

issue

22

eissn

0960-894X

issn

1464-3405

pii

S0960-894X(11)01295-9

journal_volume

21

pub_type

杂志文章

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