Table 3.

Statistical characteristics of external QSAR predictions vs. MuDRA predictions for selected toxicity endpoints.

Ames mutagenicity (n = 2,181)
Models	CCR	Sensitivity	PPV	Specificity	NPV	Coverage
Consensus	0.79	0.91	0.76	0.67	0.86	1.00
Consensus AD	0.79	0.91	0.77	0.66	0.86	0.91
1-NN MuDRA	0.78	0.78	0.80	0.78	0.76	1.00
3-NN MuDRA	0.80	0.80	0.82	0.80	0.77	1.00
5-NN MuDRA	0.79	0.81	0.81	0.78	0.78	1.00
7-NN MuDRA	0.80	0.82	0.80	0.77	0.79	1.00
Aquatic toxicity (n = 339)
	CCR	Sensitivity	PPV	Specificity	NPV	Coverage
Consensus	0.86	0.93	0.85	0.80	0.89	1.00
Consensus AD	0.93	0.97	0.92	0.89	0.96	0.81
1-NN MuDRA	0.87	0.90	0.88	0.85	0.87	1.00
3-NN MuDRA	0.88	0.92	0.88	0.83	0.89	1.00
5-NN MuDRA	0.86	0.88	0.88	0.84	0.85	1.00
7-NN MuDRA	0.86	0.89	0.88	0.84	0.86	1.00
Hepatotoxicity (n = 25)
	CCR	Sensitivity	PPV	Specificity	NPV	Coverage
Consensus	0.48	0.11	0.33	0.86	0.60	1.00
Consensus AD	0.49	0.17	0.33	0.82	0.64	0.68
1-NN MuDRA	0.50	0.20	0.40	0.80	0.60	1.00
3-NN MuDRA	0.50	0.20	0.40	0.80	0.60	1.00
5-NN MuDRA	0.53	0.20	0.50	0.87	0.62	1.00
7-NN MuDRA	0.50	0.20	0.40	0.80	0.60	1.00
hERG (n = 1,197)
	CCR	Sensitivity	PPV	Specificity	NPV	Coverage
Consensus	0.80	0.87	0.82	0.72	0.80	1.00
Consensus AD	0.80	0.87	0.82	0.73	0.80	0.93
1-NN MuDRA	0.76	0.82	0.78	0.69	0.74	1.00
3-NN MuDRA	0.77	0.87	0.79	0.68	0.79	1.00
5-NN MuDRA	0.78	0.87	0.78	0.68	0.80	1.00
7-NN MuDRA	0.75	0.87	0.76	0.64	0.78	1.00
Skin sensitization (n = 217)
	CCR	Sensitivity	PPV	Specificity	NPV	Coverage
Consensus	0.66	0.64	0.90	0.68	0.28	1.00
Consensus AD	0.78	0.82	0.94	0.75	0.46	0.42
1-NN MuDRA	0.71	0.66	0.93	0.76	0.31	1.00
3-NN MuDRA	0.64	0.64	0.90	0.65	0.27	1.00
5-NN MuDRA	0.62	0.62	0.89	0.62	0.25	1.00
7-NN MuDRA	0.68	0.65	0.91	0.70	0.29	1.00