Improved superaugmented eccentric connectivity indices

Topochemical versions of all the four superaugmented eccentric connectivity indices (denoted by: (SAc) xi(4) (c), (SAc) xi(5) (c), (SAc) xi (6) (c) , and (SAc) xi (7) (c) ) were utilized for the development of models for prediction of hiCE and hCE1 inhibitory activities. The values of these topochemical indices were computed for each of the 65 analogs constituting the data set using an in-house computer program. Resulting data was analyzed and suitable models were developed after identification of the active ranges by maximization of moving average with regard to active derivatives. Subsequently, two biological activities were assigned to each analog using proposed models, which were then compared with the reported hiCE and hCE1 inhibitory activities. Statistical significance of topological indices/models was investigated through sensitivity, specificity, and Matthews correlation coefficient (MCC). The overall accuracy of prediction varied from a minimum of 81% for a model based upon (SAc) xi (4) (c) to a maximum of 92% in case of a model based upon (SAc) xi (5) (c) with regard to hiCE inhibitory activity and from a minimum of 85% for a model based upon (SAc) xi (4) (c) to a maximum of 94% in case of a model based upon (SAc) xi (7) (c) with regard to hCE1 inhibitory activity. An excellent relationship between new generation superaugmented eccentric connectivity topochemical indices ( (SAc) xi (4) (c) , (SAc) xi (5) (c) , (SAc) xi (6) (c) , and (SAc) xi (7) (c) ) and hiCE and hCE1 inhibitory activities can be attributed to the sensitivity of the proposed topological indices toward nature, number, and relative position of heteroatom. High predictability amalgamated with high potency of the active ranges offer proposed models a vast potential for providing lead structures for development of potent and selective hiCE and hCE1 inhibitors.