. Author manuscript; available in PMC: 2018 Apr 17.

Published in final edited form as: Chem Res Toxicol. 2017 Mar 14;30(4):1046–1059. doi: 10.1021/acs.chemrestox.6b00336

Table 2.

AUC Accuracies of Metabolism Models on the Thiophene Training and Testing Data Sets^a

	training set			evaluation set
	S-oxidized	epoxidized	bioactivated	S-oxidized	epoxidized	bioactivated
S-oxidized score	92.2%^*	69.6%	93.7%^*	87.9%^*	85.3%^*	87.9%^*
epoxidized score	57.8%	65.8%	67.6%	67.9%	60.0%	67.9%
combined score	82.5%^*	66.4%	86.7%^*	75.4%^*	70.7%	75.4%^*

Rows correspond to prediction scores and columns correspond to classification tasks (e.g., S-oxidized versus not-S-oxidized). Highest accuracies are in bold font, accuracies that are not statistically different from the highest prediction are italicized, and AUC accuracies that are statistically better than the accuracy of the random model are indicated with an asterisk.