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7588280 
Journal Article 
Topological models for the prediction of cyclin-dependent kinase 2 inhibitory activity of aminothiazoles 
Kumar, V; Madan, AK 
2004 
1 
Match (Mülheim an der Ruhr, Germany)
ISSN: 0340-6253 
51 
59-78 
WOS:000222332700003 
The relationship of 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 cyclin-dependent kinase 2 inhibitory activity of aminothiazoles has been investigated. A training set comprising 54 analogues of substituted aminothiazoles was selected for the present investigations. The values of the Wiener's index, Zagreb group parameter and eccentric connectivity index and each of 54 analogues comprising the data set were computed. Resulting data was analyzed and suitable models developed after identification of active ranges. Subsequently, a biological activity was assigned to each analogue involved in the data set using these models, which was then compared with the reported cyclin-dependent kinase 2 inhibitory activity. Accuracy of prediction was found to vary from a minimum of 80% for model based on Zagreb group parameter to a maximum of similar to86% for model based on Wiener's index.