Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators
30 Glucokinase activators were modeled by a combination of pharmacophore and QSAR analyses. The resulting models were validated by ROC curve and against an external list of compounds. The optimal models were used as 3D search query against the NCI list of compounds. Hits exhibited significant bioactivation of glucokinase at 10?M.
glucokinase enzyme pharmacophore modeling quantitative structureactivity relationship in-silico screening in vitro assay