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

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.