Table 1.
Site of metabolism prediction results, MCC and AUC
|
Data |
Bond |
|
MCC |
|
AUC |
||||
|---|---|---|---|---|---|---|---|---|---|
| set | depth | PRW | RASCAL | NB | PRW | RASCAL | NB | ||
| |
4 |
|
0.69 |
0.64 |
0.35 |
|
0.94 |
0.95 |
0.85 |
| 2C9 |
5 |
|
0.73 |
0.68 |
0.36 |
|
0.96 |
0.95 |
0.87 |
| |
6 |
|
0.73 |
0.66 |
0.34 |
|
0.97 |
0.96 |
0.87 |
| |
4 |
|
0.66 |
0.66 |
0.36 |
|
0.95 |
0.96 |
0.85 |
| 2D6 |
5 |
|
0.72 |
0.69 |
0.36 |
|
0.97 |
0.96 |
0.84 |
| |
6 |
|
0.73 |
0.72 |
0.38 |
|
0.97 |
0.97 |
0.84 |
| |
4 |
|
0.61 |
0.60 |
0.31 |
|
0.94 |
0.94 |
0.80 |
| 3A4 |
5 |
|
0.64 |
0.62 |
0.32 |
|
0.95 |
0.94 |
0.80 |
| 6 | 0.68 | 0.65 | 0.32 | 0.96 | 0.94 | 0.81 | |||
Table shows the prediction results in terms of the Matthews Correlation Coefficient (MCC) and area under the ROC curve.