QSAR modeling of the inhibition of glycogen synthase kinase-3

  • Bioorg Med Chem. 2006 Jul 15;14(14):4987-5002. doi: 10.1016/j.bmc.2006.03.009.
Alan R Katritzky  1 ,  Liliana M Pacureanu ,  Dimitar A Dobchev ,  Dan C Fara ,  Pablo R Duchowicz ,  Mati Karelson
Affiliations
  • 1. Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. [email protected]
PMID: 16650999 DOI: 10.1016/j.bmc.2006.03.009
Abstract

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.

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