RT Journal Article
SR Electronic
T1 Use of artificial intelligence in structure-activity correlations of anticonvulsant drugs.
JF Molecular Pharmacology
JO Mol Pharmacol
FD American Society for Pharmacology and Experimental Therapeutics
SP 86
OP 93
VO 27
IS 1
A1 G Klopman
A1 R Contreras
YR 1985
UL http://molpharm.aspetjournals.org/content/27/1/86.abstract
AB 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.