Evaluating the ability of CASE, an artificial intelligence structure-activity relational system, to predict structural alerts for genotoxicity

H S Rosenkranz; G Klopman

doi:10.1093/mutage/5.6.525

Evaluating the ability of CASE, an artificial intelligence structure-activity relational system, to predict structural alerts for genotoxicity

Mutagenesis. 1990 Nov;5(6):525-7. doi: 10.1093/mutage/5.6.525.

Authors

H S Rosenkranz¹, G Klopman

Affiliation

¹ Department of Environmental Health Sciences, Case Western Reserve University, Cleveland, OH 44106.

PMID: 2263211
DOI: 10.1093/mutage/5.6.525

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.

Publication types

Research Support, U.S. Gov't, Non-P.H.S.
Research Support, U.S. Gov't, P.H.S.

MeSH terms

Artificial Intelligence*
Methods
Molecular Structure
Mutagens*
Structure-Activity Relationship

Substances

Mutagens

Grants and funding

ES04659/ES/NIEHS NIH HHS/United States