QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity...

It has recently been shown that good quantitative structure-activity relationships can be obtained through statistical analysis of molecular similarity matrices. Here we extend the technique to seven additional molecular series, previously studied using Comparative Molecular Field Analysis (CoMFA) methodology. The results are used to confirm technique applicability across a wider range of QSAR problems and to compare quantitatively the ability of various similarity indices to describe biological systems. The relative merits of this technique in comparison to CoMFA are discussed.