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Journal of molecular graphics & modelling

Connective eccentricity index: a novel topological descriptor for predicting biological activity.


PMID 10935202

Abstract

A simple, adjacency-cum-path length based, topological descriptor termed the connective eccentricity index has been conceptualized and its discriminating power investigated with regard to antihypertensive activity. A data set consisting of 81 derivatives of N-benzylimidazole was selected for the present investigation. These derivatives are potent, competitive, and nonpeptide angiotensin II receptor antagonists. The value of connective eccentricity index for each derivative was computed and active range identified. Subsequently, each derivative was assigned a biological activity that was compared with the reported antihypertensive activity. The results obtained using connective eccentricity index were better than the corresponding values obtained using Balaban's mean square distance index. The accuracy of prediction was found to be about 80% in the active range using connective eccentricity index.

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116416
1-Benzylimidazole, 99%
C10H10N2