Relating mutagenicity to chemical structure.

A computer program correlating chemical structure with mutagenesis activity has been developed as a predictive test for hazard evaluation. Sets of substructural units are derived from complete structure, and the probability that a structure containing a given unit will have a designated category of activity is calculated. The program, validated by bacterial mutagenesis testing, is capable of identifying similar structures, showing why they are similar, and estimating the activity of a structure.