Table 6.
Comparison of Kazius toxicophores with extracted ACTIVATING features
|
Toxicophore |
Signal |
Performance |
||||
|---|---|---|---|---|---|---|
| Kaizus name | Count features | Full | Activating | BAC | SEN | SPEC |
| Specific aromatic nitro |
15 |
0.84 |
0.88 |
? |
0.95 |
? |
| Specific aromatic amine |
27 |
0.77 |
0.82 |
? |
0.90 |
? |
| Aromatic nitroso |
2 |
0.89 |
0.89 |
? |
1.00 |
? |
| Alkyl nitrite |
1 |
0.80 |
0.67 |
? |
1.00 |
? |
| Nitrosamine |
9 |
0.90 |
0.90 |
? |
0.98 |
? |
| Epoxide |
4 |
0.65 |
0.66 |
0.65 |
0.83 |
0.46 |
| Aziridine |
3 |
0.84 |
0.84 |
0.46 |
0.93 |
0.00 |
| Azide |
3 |
0.85 |
0.89 |
? |
0.99 |
? |
| Triazene |
1 |
0.78 |
0.88 |
0.75 |
1.00 |
0.50 |
| Unsubstituted heteroatom-bonded-heteroatom |
8 |
0.83 |
0.76 |
? |
0.89 |
? |
| Aromatic hydroxylamine |
2 |
0.79 |
0.77 |
0.50 |
1.00 |
0.00 |
| Aliphatic halide |
22 |
0.76 |
0.82 |
|
0.85 |
|
| Carboxylic acid halide |
2 |
0.86 |
0.94 |
0.44 |
0.88 |
0.00 |
| Nitrogen sulphur or mustard |
1 |
1.00 |
1.00 |
? |
1.00 |
? |
| Bay-region in Polycyclic aromatic hydrocarbons |
1 |
0.80 |
0.82 |
0.64 |
0.94 |
0.34 |
| K-region in Polycyclic aromatic hydrocarbons |
1 |
0.80 |
0.82 |
0.64 |
0.94 |
0.34 |
| Diazo |
0 |
? |
? |
? |
? |
? |
| Aromatic azo | 0 | ? | ? | ? | ? | ? |
? refers to a value that could not be calculated.