Table 1 Characteristics of the studied benchmark data sets
From: Efficiency of different measures for defining the applicability domain of classification models
| Â | Descriptor type | No. of objects | No. of descriptors | Class ratio (%) |
|---|---|---|---|---|
Musk2 | Shape/conformation | 6598 | 166 | 85/15 |
QSAR | DRAGON | 1055 | 41 | 34/66 |
BBB | Chemical/physical properties | 325 | 9 | 45/55 |
PGP | Binarized atom pairs | 186 | 1522 | 42/58 |
CYP1A2 | MACCS/MOE/E-State | 7485 | 166/181/192 | 46/54 |
FXa | MACCS/MOE | 435 | 166/181 | 36/64 |
Liver | MACCS/MOE | 951 | 166/181 | 32/68 |
hERG | MACCS/MOE | 561 | 166/181 | 62/38 |
Cancer | MACCS/MOE | 7747 | 166/181 | 41/59 |
Ames | MACCS/MOE | 6512 | 166/181 | 46/54 |