Application of graph theory: Topological models for prediction of CDK-1 inhibitory activity of aloisines
Viney Lather, Anil Kumar Madan · University of Zagreb University Computing Centre (SRCE) · 2005
Relationship between the topological indices and cyclin-dependent kinase-1 (CDK-1/cyclin B) inhibitory activity of 6-phenyl5Hpyrrolo2,3-bpyrazines (aloisines) was investigated. Three topological indices – the Wiener Index, a distance-based topological descriptor, the Zagreb group parameter, an adjacency based topological descriptor, and the eccentric connectivity in-dex, an adjacency-cum-distance based topological descriptor were used in the study. A data set comprising 51 analogues of aloisine was selected for the present study. Values of the Wiener index, the Zagreb group parameter and the eccentric connectivity index for each of the 51 ana-logues included in the data set were computed using an in-house computer program. Resultant data was analyzed and suitable models were developed after identification of active ranges. A biological activity was then assigned to each compound using these models, which was then compared with the reported CDK-1 inhibitory activity. Accuracy of prediction using these mo-dels was found to vary from a minimum of 82 % to a maximum of 84 %.