title: QSAR modeling of the inhibition of glycogen synthase kinase-3.
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.
authors.affiliation: Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
authors.forename: Alan R
authors.initials: AR
authors.lastname: Katritzky
authors.forename: Liliana M
authors.initials: LM
authors.lastname: Pacureanu
authors.forename: Dimitar A
authors.initials: DA
authors.lastname: Dobchev
authors.forename: Dan C
authors.initials: DC
authors.lastname: Fara
authors.forename: Pablo R
authors.initials: PR
authors.lastname: Duchowicz
authors.forename: Mati
authors.initials: M
authors.lastname: Karelson
mesh_terms: 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
chemical_list: D047428:Protein Kinase Inhibitors; D038362:Glycogen Synthase Kinase 3