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. 2009 Oct 4;112(2):385–393. doi: 10.1093/toxsci/kfp231

TABLE 5.

Structural Diversity and Model Performance

Data set	Average tanimoto	Average Tmax^a	Best model	Best model ROC
Cell viability (EPA test)	0.15	0.38	SMO (logistic)	0.75
Caspase activation	0.15	0.33	Naive Bayesian	0.75
Salmonella	0.16	0.53	SMO (logistic)/WFS	0.78/0.77
Hepatotoxicity	0.13	0.32	WFS	0.67

^a

Tanimoto score (Leadscope fingerprints) between a compound in the testing set and its most structurally similar toxic compound in the training set.