Table 4.
Prediction results on isolated ChEMBL assays
| Assay ChEMBL ID | N compounds | N active | N inactive | Accuracy | TN | FP | FN | TP | TNR | FPR | FNR | TPR |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| PC3 | ||||||||||||
| CHEMBL4155048 [43] | 33 | 33 | 0 | 0.94 | 0 | 0 | 2 | 31 | – | – | 0.06 | 0.94 |
| CHEMBL1840268 [44] | 34 | 28 | 6 | 0.71 | 1 | 5 | 5 | 23 | 0.17 | 0.83 | 0.18 | 0.82 |
| CHEMBL3097567 [45] | 38 | 0 | 38 | 0.63 | 24 | 14 | 0 | 0 | 0.63 | 0.37 | – | – |
| CHEMBL2040207 [46] | 44 | 31 | 13 | 0.41 | 9 | 4 | 22 | 9 | 0.69 | 0.31 | 0.71 | 0.29 |
| CHEMBL3062059 [47] | 47 | 24 | 23 | 0.77 | 20 | 3 | 8 | 16 | 0.87 | 0.13 | 0.33 | 0.67 |
| CHEMBL3788954 [48] | 64 | 23 | 41 | 0.63 | 33 | 8 | 16 | 7 | 0.80 | 0.20 | 0.70 | 0.30 |
| DU145 | ||||||||||||
| CHEMBL4686002 [49] | 30 | 0 | 30 | 0.90 | 27 | 3 | 0 | 0 | 0.90 | 0.10 | – | – |
| CHEMBL4158478 [50] | 38 | 26 | 12 | 0.69 | 6 | 6 | 6 | 20 | 0.50 | 0.50 | 0.23 | 0.77 |
| CHEMBL2406593 [51] | 50 | 0 | 50 | 0.28 | 14 | 36 | 0 | 0 | 0.28 | 0.72 | – | – |
RF classifiers (GAP 20, PCC = 95) results on the external test set consisting of the compounds from a single ChEMBL assay for PC3 and DU145. Reference articles of each assay are added in brackets