Table 2. Performance in validation of live models selected for virtual screening.
| Model | TR† | Whole cluster† | Active compounds from other clusters | 207 inactive compounds | 17 compounds in clinical trials | Corresponding decoy set† | EF, 1% | EF, 5% | EF, 10% | AUC, 100% |
|---|---|---|---|---|---|---|---|---|---|---|
| M1 | 31 (31) | 31 (31) | 0 | 12 | 0 | 0 (1600) | 51 | 51 | 51 | 1 |
| M2 | 8 (8) | 57 (63) | 0 | 14 | 3 | 0 (400) | 51 | 51 | 51 | 1 |
| M3 | 32 (32) | 62 (63) | 1 | 17 | 3 | 1 (1650) | 51 | 49,5 | 49,5 | 0,98 |
| M4 | 16 (16) | 63 (87) | 1 | 19 | 1 | 0 (900) | 51 | 51 | 51 | 1 |
| M5 | 37 (37) | 87 (87) | 15 | 78 | 5 | 8 (2050) | 51 | 39,5 | 39,5 | 1 |
†
Total amount of compounds in a data set is indicated in the brackets.
AUC: Area under the ROC curve; EF: Enrichment factor; TR: Training set.