Actual and predicted clearance pathways of 10-fold cross-validation using the default descriptor SVM
The shaded entries represent the numbers of drugs classified into a correct clearance pathway by the classification system.
| Actual (observed pathway) | Predicted (Classified) Pathway | Total | Recallc | ||||||
|---|---|---|---|---|---|---|---|---|---|
| Single | Duala | Noneb | |||||||
| 3A4 | 2C9 | 2D6 | Renal | OATP | |||||
| 3A4 | 42 | 0 | 1 | 4 | 0 | 3 | 2 | 52 | 0.81 |
| 2C9 | 1 | 6 | 0 | 0 | 0 | 5 | 0 | 12 | 0.50 |
| 2D6 | 5 | 0 | 6 | 4 | 0 | 3 | 0 | 18 | 0.33 |
| Renal | 3 | 2 | 0 | 30 | 0 | 4 | 2 | 41 | 0.73 |
| OATP | 0 | 2 | 0 | 3 | 1 | 12 | 0 | 18 | 0.06 |
| Total | 51 | 10 | 7 | 41 | 1 | 27 | 4 | 141 | |
| Precisiond | 0.82 | 0.60 | 0.86 | 0.73 | 1.00 | ||||
| Overall precisione | 0.77 | ||||||||
| Accuracyf | 0.60 | ||||||||
↵a Dual: the number of drugs classified into two pathways.
↵b None: the number of drugs classified into none of the pathways.
↵c Recall: the proportion of drugs correctly classified into a pathway to that of the total number of drugs that are actually eliminated through that pathway.
↵d Precision: the proportion of drugs correctly classified into a pathway to that of the total number of drugs classified into that pathway.
↵e Overall precision: the ratio of the number of drugs correctly classified to that of those predicted to be in the same pathway.
↵f Accuracy: the proportion of drugs correctly classified to that of the total number of drugs in the training data set.