Table 2.
Performance of the generated pharmacophore models in screening the FXR-actives dataset and the validation DBs ChEMBL, DrugBank, and the Virtual DB. The model quality was assessed by EF calculations
| Model | Hits FXR-actives (n = 221) | Hits ChEMBL (n = 304,052 w/o FXR-actives) | EF ChEMBL/model rank | Hits DrugBank (n = 4,722) | EF DrugBank/model rank | Hits Virtual DB (n = 12,775) | EF Virtual DB/model rank | Hits FXR decoys (n = 5,598) | EF FXR decoys/model rank |
|---|---|---|---|---|---|---|---|---|---|
| 1osh-1 | 51 | 10,139 | 6.9/9 | 73 | 9.2/9 | 99 | 19.2/8 | 526 | 2.3/10 |
| 1osh-1-s | 34 | 350 | 121.9/3 | 2 | 21.1/4 | 5 | 51.3/6 | 17 | 17.6/4 |
| 1osh-2 | 69 | 2688 | 34.5/6 | 13 | 18.8/5 | 32 | 40.2/7 | 159 | 8.0/6 |
| 1osh-2-s | 44 | 114 | 383.4/2 | 2 | 21.4/3 | 2 | 56.2/5 | 7 | 22.7/2 |
| 3bej-1 | 7 | 777 | 12.3/8 | 5 | 13.0/8 | 0 | 58.8/1 | 27 | 5.4/8 |
| 3bej-1-s | 7 | 648 | 14.7/7 | 4 | 14.2/6 | 0 | 58.8/1 | 24 | 5.9/7 |
| 3bej-2 | 119 | 33280 | 4.9/10 | 316 | 6.1/10 | 429 | 12.8/9 | 982 | 2.8/9 |
| 3bej-2-s | 100 | 1552 | 83.3/5 | 66 | 13.5/7 | 415 | 11.4/10 | 57 | 16.8/5 |
| 3dct | 57 | 734 | 99.2/4 | 2 | 21.6/2 | 2 | 56.8/4 | 23 | 18.8/3 |
| 3dct-s | 43 | 12 | 1076.4/1 | 0 | 22.4/1 | 0 | 58.8/1 | 1 | 25.7/1 |
| 3fli | 143 | 61,788 | 3.2/12 | 427 | 5.6/12 | 1572 | 4.9/11 | 2473 | 1.4/11 |
| 3fli-s | 135 | 55,965 | 3.3/11 | 381 | 5.9/11 | 1542 | 4.7/12 | 2396 | 1.4/12 |
| All | 194 | 82,006 | 3.2 | 654 | 5.1 | 1895 | 5.5 | 2927 | 1.6 |
| All without 3fli-models | 162 | 40,979 | 5.4 | 374 | 6.8 | 531 | 13.7 | 1389 | 2.8 |