Construction of the Pharmacophore Model of Glycogen Synthase Kinase-3 Inhibitors

A three dimensional pharmacophore model has been generated for glycogen synthase kinase-3 （GSK-3） inhibitots. A dataset consisting of 89 compounds was selected on the basis of the information content of the structures and activity data as required by the CATALYST system. The optimum model with four features （one hydrogen-bond acceptor unit, one ring aromatic unit, and two hydrophobic aromatic units） was selected with a good correlation coefficient （0.95）. This model is able to predict the activity of other known GSK-3 inhibitors not included in the model generation, and can be further used to identify structurally diverse compounds with desired biological activity by virtual screening.

Construction of the Pharmacophore Model of Glycogen Synthase Kinase-3 Inhibitors

A three dimensional pharmacophore model has been generated for glycogen synthase kinase‐3 (GSK‐3) inhibitors. A dataset consisting of 89 compounds was selected on the basis of the information content of the structures and activity data as required by the CATALYST system. The optimum model with four features (one hydrogen‐bond acceptor unit, one ring aromatic unit, and two hydrophobic aromatic units) was selected with a good correlation coefficient (0.95). This model is able to predict the activity of other known GSK‐3 inhibitors not included in the model generation, and can be further used to identify structurally diverse compounds with desired biological activity by virtual screening.