QSARS FROM SIMILARITY-MATRICES - TECHNIQUE VALIDATION AND APPLICATIONIN THE COMPARISON OF DIFFERENT SIMILARITY EVALUATION METHODS

It has recently been shown that good quantitative structure-activity r elationships 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 Fiel d Analysis (COMFA) methodology. The results are used to confirm techni que 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 compariso n to CoMFA are discussed.