Chemical similarity assessment through multilevel neighborhoods of atoms: definition and comparison with the other descriptors

A new method for assessment of molecular similarity based on original descr iption of chemical structure is discussed. The accuracy of similarity asses sment obtained with this method is compared with that of the results of fou r other approaches. The same evaluation set is used to predict: (a) boiling point of 139 hydrocarbons and (b) mutagenicity of 15 nitrosamines. The res ults show that the proposed method provides reasonable appraisal for both p roperties, but prediction of mutagenicity is more accurate in this method a s compared to the alternatives.