One-class classification as a novel method of ligand-based virtual screening: The case of glycogen synthase kinase 3 beta inhibitorsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация: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 3 beta (GSK-3 beta). 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. (C) 2011 Elsevier Ltd. All rights reserved.