QSAR for anticancer activity by using mathematical descriptors.

Abstract

Quantitative structure-activity relationships (QSARs) have used physicochemical properties and calculated structural descriptors to predict biological activity of drugs and toxicants. Since experimental properties for the majority of chemicals are not known, QSARs based on calculated descriptors are becoming more popular in predicting bioactivity of molecules. Our QSARs for the anticancer property of a set of 43 derivatives of 2-phenylindole show that the combination of topological indices (TIs) and atom pairs (APs) gives a superior model (q2 = 0.867), as compared to the comparative molecular field analysis (CoMFA) approach (q2= 0.705). TIs and APs were also used to formulate QSARs for the anticancer activity of 18 Camptothecin derivatives. TI+AP gave the best models which outperformed those derived using linear free energy related (LFER) parameters. Models based on easily calculated descriptors like TIs and APs are emerging as useful tools in practical drug design.