Table 3.
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 |