QSAR modeling of the inhibition of Glycogen Synthase Kinase-3

Abstract

Quantitative structure–activity relationship (QSAR) models of the biological activity (pIC 50) of 277 inhibitors of Glycogen Synthase Kinase-3 (GSK-3) are developed using geometrical, topological, quantum mechanical, and electronic descriptors calculated by CODESSA PRO. The linear (multilinear regression) and nonlinear (artificial neural network) models obtained link the structures to their reported activity pIC 50. The results are discussed in the light of the main factors that influence the inhibitory activity of the GSK-3 enzyme.