The structural basis of the mutagenicity of chemicals in Salmonella typhimurium: the Gene-Tox data base.

The CASE structure-activity methodology has been applied to a Gene-Tox derived Salmonella mutagenicity data base consisting of 808 chemicals. Based upon qualitative structural features, CASE identified 29 activating and 3 inactivating structural determinants which correctly predicted the probability of carcinogenicity of 93.7% of the known mutagens and non-mutagens in the data base (sensitivity = 0.998, and specificity = 0.704). Additionally, based upon a qualitative structure-activity analysis, CASE's performance was even better, leading to a sensitivity of 0.981 and a specificity of 1.000. Using the structural determinants identified in this data base, CASE gave excellent predictions of the mutagenicity of chemicals not included in the data base. The identified biophores and biophobes can also be used to investigate the structural basis of the mutagenicity of various chemical classes.