Evaluating the ability of CASE, an artificial intelligence structure-activity relational system, to predict structural alerts for genotoxicity.
CASE, a structure-activity relational system, correctly predicts the presence of structural alerts in 36 of 39 molecules (sensitivity, 1.00; specificity, 0.83; concordance, 92%). The misclassification of two of the molecules is due to either ambiguous or previously unenunciated rules for defining structural alerts.
Rosenkranz
H S
HS
Department of Environmental Health Sciences, Case Western Reserve University, Cleveland, OH 44106.
Klopman
G
G
D001185:Artificial Intelligence; D008722:Methods; D015394:Molecular Structure; D009153:Mutagens; D013329:Structure-Activity Relationship
D009153:Mutagens