Title of article
QSAR modeling of the inhibition of Glycogen Synthase Kinase-3 Original Research Article
Author/Authors
Alan R. Katritzky، نويسنده , , Liliana M. Pacureanu، نويسنده , , Dimitar A. Dobchev، نويسنده , , Dan C. Fara، نويسنده , , Pablo R. Duchowicz، نويسنده , , Mati Karelson، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
16
From page
4987
To page
5002
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.
Keywords
kinase , Inhibitory activity IC50 , stepwise regression , Artificial neural network , CODESSA PRO
Journal title
Bioorganic and Medicinal Chemistry
Serial Year
2006
Journal title
Bioorganic and Medicinal Chemistry
Record number
1304506
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