Prediction of anticancer activity of 2-phenylindoles: Comparative molecular field analysis versus ridge regression using mathematical molecular descriptors

Topological indices (TIs) and atom pairs (APs) were used to develop quantitative structure-activity relationships (QSARs) for anticancer activity for a set of 43 derivatives of 2-phenylindole. Results show that QSARs formulated using TI+AP outperform those using either TI or AP alone. The q ² of the ridge regression model using TI+AP was 0.867 as compared to 0.705 reported in the literature using the comparative molecular field analysis (CoMFA) method.