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Updated: May 28, 2026
Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays
Published on: October 23, 2019
One-class classification as a novel method of ligand-based virtual screening: the case of glycogen synthase kinase 3β
Pavel V Karpov1, Dmitry I Osolodkin, Igor I Baskin
1Department of Chemistry, Moscow State University, Leninskie Gory 1/3, Moscow 119991, Russia.
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.
