Use of artificial intelligence in structure-activity correlations of anticonvulsant drugs.

The Computer-Automated Structure Evaluation Program, a new expert system capable of automatically developing relevant descriptors for structure-activity relationships, has been used to analyze experimental anticonvulsant activity data of a series of 1,3-dihydro-2H-1,4-benzodiazepine-2-one derivatives. Some significant correlations are observed between the activity of 99 benzodiazepines against pentylenetetrazole and some relevant molecular fragments identified by the program. The utility of the observed relationships and the predictive power of the method are discussed.