title: Evaluating the ability of CASE, an artificial intelligence structure-activity relational system, to predict structural alerts for genotoxicity.
abstract: 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.
authors: Department of Environmental Health Sciences, Case Western Reserve University, Cleveland, OH 44106.
authors: H S
authors: HS
authors: Rosenkranz
authors: G
authors: G
authors: Klopman
mesh_terms: D001185:Artificial Intelligence; D008722:Methods; D015394:Molecular Structure; D009153:Mutagens; D013329:Structure-Activity Relationship
chemical_list: D009153:Mutagens