Table 7. Summary of modeling performance on training set.
| Bound | Unbound | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| PDB ID | L | RFH | RFH-B | fnat | BF10 | PDB ID | RFH | RFH-B | fnat | BF10 |
| 1ycrA | 15 | 1 (1) | 1 (1) | 0.42 | 1.00 | 1z1mA | 6 (320) | 6 (316) | 0.13 | 0.85 |
| 1fv1AB | 20 | 6 | 6 | 0.31 | 0.85 | 4ah2AB | 1 | 1 | 0.40 | 0.90 |
| 1wkwA | 20 | 16 | 15 | 0.39 | 0.45 | 1ipbA | 53 | 53 | 0.24 | 0.60 |
| 2cpkE | 20 | 4 (4) | 3 (3) | 0.56 | 1.00 | 1j3hA | 15 | 15 | 0.17 | 0.35 |
| 1sb0A | 25 | 3 | 3 | 0.32 | 1.00 | 4i9oA | 136 | 134 | 0.18 | 0.40 |
| 1sqkA | 25 | 14 | 14 | 0.36 | 0.24 | 1ijjA | 9 (63) | 9 (63) | 0.55 | 0.92 |
| 2bzwA | 27 | 1 (1) | 1 (1) | 0.49 | 1.00 | 1pq0A | - | - | - | 0.22 |
| 3owtAB | 27 | 6 | 5 | 0.33 | 0.90 | 3cz6AB | 52 | 50 | 0.13 | 0.35 |
| 1devA | 41 | 2 | 2 | 0.60 | 0.80 | 1khxA | 16 | 16 | 0.22 | 0.59 |
| 1p4qB | 44 | 5 | 5 | 0.27 | 0.82 | 1l3eB | 3 | 3 | 0.25 | 0.86 |
| 1jpwA | 45 | 1 (17) | 1 (17) | 0.38 | 0.92 | 2z6hA | 2 | 2 | 0.23 | 0.83 |
| 1l8cA | 51 | 33 (121) | 32 (118) | 0.26 | 0.57 | 1u2nA | 16 | 16 | 0.32 | 0.71 |
| 2c1tA | 51 | - | - | - | 0.06 | 1bk5A | - | - | - | 0.06 |
| 1xtgA | 59 | 5 | 3 | 0.17 | 0.61 | 1xtfA | - | - | - | 0.24 |
RFH: rank of first acceptable (medium) hit; RFH-B: rank of first acceptable (medium) hit pre-filtered with BindML (S4 Fig); fnat: fraction of native contacts for the first acceptable hit. BF10: in top 10, highest fraction of ligand Cα atoms with L-RMSD ≤ 10 Å. Acceptable and medium defined in S1 Table.