Superpendentic index: A novel topological descriptor for predicting biological activity

A simple highly degenerating, pendenticity based, topological descriptor te rmed as superpendentic inner has been conceptualized and its discriminating power investigated with regard to antiulcer activity. A data set consistin g of 128 analogues of 4-substituted-2-guanidino thiazoles was selected for the present study. These analogues are reversible, competitive, and selecti ve inhibitors of gastric H+,K+-ATPase enzyme. The value of superpendentic i ndex of each analogue in the data set was computed and active range was ide ntified. The biological activity assigned to each analogue using superpende ntic index was subsequently compared with the reported in vitro and in vivo inhibitory activities. The accuracy of classification of analogues based o n in vivo activity was found to be 82% in the active range using superpende ntic index.