The relationship between Wiener's index — a distance-based topological descriptor, Zagreb group parameter — M 1, an adjacency-based topological descriptor, and eccentric connectivity index — an adjacency-cum-distance based topological descriptor, with the alpha-1 adrenoceptor antagonistic activity of arylpiperazines has been investigated. A training set, comprising 30 analogues, of substituted arylpiperazines was selected for the present investigations. The values of the Wiener's index, Zagreb group parameter and eccentric connectivity index and each of 30 analogues comprising the data set were computed. Resulting data was analyzed and suitable models developed after identification of active range. Subsequently, a biological activity was assigned to each analogue involved in the data set using these models, which was then compared with the reported adrenoceptor antagonistic activity. High accuracy of prediction ranging from 90–93% was observed using these models.
