[A computer system of automated evaluation of structure-activity relationship of chemical mutagens]

A computer automated structure evaluation (CASE) system has been established. The data base of the system consists of more than 2000 chemicals and hundreds of biophores and biophobes identified by CASE. All programs can be run in micro-computer. Thus, entry of a chemical unknown genetoxity will result in the generation of all the possible fragments. On the basis of the presence and/or absence of these descriptors, CASE can predict activity or lack of it. In addition, and independently of the above, CASE also performs spell out, please and comparison program of genetic toxicology. The CASE program can be used to predict the mutagenicity and carcinogenicity of the many untested chemicals in the ambient environment. The sensitivity and specificity of this system all exceeds 90% and therefore the system has a very good-prospect of being used for forecasting.