Prediction of Anticancer Activity of 2-phenylindoles: Comparative Molecular Field Analysis Versus Ridge Regression using Mathematical Molecular Descriptors

摘要

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.