Results of validation: new dataset of drugs
Recall refers to the proportion of drugs correctly classified to a pathway to the total number of drugs that actually undergo that pathway. Recall (relaxed) and Accuracy (relaxed) are used when drugs that were classified in a partially correct manner were also regarded as correct (see text and Table 2). Precision is the proportion of drugs correctly classified to a pathway to the total number of drugs classified to that pathway.
| Classified | Total | Recall | Recall (Relaxed) | Accuracy | Accuracy (Relaxed) | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Single Pathway | Dual Pathway | None | ||||||||||
| CYP3A4 | CYP2C9 | CYP2D6 | Renal | OATP | ||||||||
| Actual | ||||||||||||
| CYP3A4 | 12a | 0 | 0 | 1 | 1 | 0 | 6 | 20 | 60% | 60% | ||
| CYP2C9 | 0 | 1a | 0 | 0 | 0 | 0 | 0 | 1 | 100% | 100% | ||
| CYP2D6 | — | — | — | — | — | — | — | — | ||||
| Renal | 1 | 0 | 0 | 12a | 0 | 0 | 2 | 15 | 80% | 80% | ||
| OATP | — | — | — | — | — | — | — | — | ||||
| Total | 13 | 1 | 0 | 13 | 1 | 0 | 8 | 36 | 69% | 69% | ||
| Precision (overall precision 89%) | 92% | 100% | 92% | |||||||||
↵a Drugs that were classified correctly.
—, This dataset did not include druge of this clearance pathway.