TABLE 4.
Early enrichment (i.e., ROCE1%) for different pairs of models/scoring functions
| Source | Model | ChemScore | Ludi_1 | Ludi_2 | Ludi_3 | Ligscore1 | Ligscore2 | ‐PLP1 | ‐PLP2 | Jain | ‐PMF | ‐PMF04 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| EN‐NMA + FD | 81_04 | 0.00 | 1.79 | 1.79 | 0.00 | 3.57 | 1.79 | 0.00 | 1.79 | 3.57 | 3.57 | 14.29 |
| 94_15 | 0.00 | 1.79 | 1.79 | 1.79 | 3.57 | 5.36 | 1.79 | 1.79 | 3.57 | 1.79 | 7.15 | |
| 44_08 | 1.79 | 1.79 | 1.79 | 0.00 | 1.79 | 5.36 | 0.00 | 0.00 | 1.79 | 5.36 | 1.79 | |
| 33_02 | 0.00 | 3.57 | 3.57 | 0.00 | 0.00 | 0.00 | 0.00 | 1.79 | 1.79 | 3.57 | 3.57 | |
| 20_04 | 1.79 | 1.79 | 1.79 | 0.00 | 1.79 | 0.00 | 1.79 | 7.15 | 1.79 | 0.00 | 7.15 | |
| 09_11 | 1.67 | 0.00 | 0.00 | 1.67 | 0.00 | 0.00 | 1.67 | 3.33 | 1.67 | 5.00 | 5.00 | |
| 80_03 | 1.79 | 0.00 | 0.00 | 0.00 | 3.57 | 3.57 | 1.79 | 3.57 | 3.57 | 5.36 | 14.29 | |
| 71_20 | 1.79 | 0.00 | 0.00 | 1.79 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 3.57 | 3.57 | |
| 65_04 | 1.79 | 1.79 | 0.00 | 0.00 | 0.00 | 0.00 | 3.57 | 1.79 | 3.57 | 0.00 | 10.72 | |
| 26_02 | 1.79 | 0.00 | 0.00 | 0.00 | 3.57 | 5.36 | 0.00 | 1.79 | 1.79 | 0.00 | 3.57 | |
| DS/Ligand minimization | 1_3 | 1.79 | 0.00 | 0.00 | 0.00 | 8.93 | 3.57 | 1.79 | 0.00 | 3.57 | 1.79 | 1.79 |
| 2_3 | 1.79 | 0.00 | 1.79 | 0.00 | 1.79 | 1.79 | 1.79 | 1.79 | 1.79 | 0.00 | 7.15 | |
| 3_2 | 0.00 | 0.00 | 0.00 | 0.00 | 1.79 | 1.79 | 0.00 | 0.00 | 1.79 | 1.79 | 1.79 | |
| Modeler | MOD1 | 1.79 | 0.00 | 0.00 | 0.00 | 0.00 | 1.79 | 8.93 | 3.57 | 1.79 | 3.57 | 7.15 |
| MOD2 | 1.79 | 1.79 | 3.57 | 3.57 | 0.00 | 0.00 | 1.79 | 1.79 | 1.79 | 1.79 | 7.15 | |
| MOD3 | 1.79 | 3.57 | 5.36 | 1.79 | 1.79 | 0.00 | 3.57 | 8.93 | 3.57 | 1.79 | 10.72 |