QSAR modeling of the inhibition of Glycogen Synthase Kinase-3

Quantitative structure–activity relationship (QSAR) models of the biological activity (pIC50) 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 pIC50. The results are discussed in the light of the main factors that influence the inhibitory activity of the GSK-3 enzyme.

QSAR modeling of the biological activity (pIC50) of 277 inhibitors of GSK-3 is developed using linear (multilinear regression) and nolinear (artificial neural network) models. The results gave an insight into the dominant role played by the electrostatic, bonding, and steric interactions on the modulation of inhibitory activity.Figure optionsDownload as PowerPoint slide