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.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
Pacureanu
Liliana M
LM
Dobchev
Dimitar A
DA
Fara
Dan C
DC
Duchowicz
Pablo R
PR
Karelson
Mati
M
D015195:Drug Design; D038362:Glycogen Synthase Kinase 3 / Q000037:antagonists & inhibitors*; D006801:Humans; D066298:In Vitro Techniques; D016014:Linear Models; D008956:Models, Chemical; D016571:Neural Networks, Computer; D017711:Nonlinear Dynamics; D047428:Protein Kinase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D012984:Software
D047428:Protein Kinase Inhibitors; D038362:Glycogen Synthase Kinase 3