Table 1. Selected AC Redocking Results after Removal of Scoring Failuresa.
| parameters | Best | Cl1 | Cl1–5 | All | #Poses | #AP | #PP | Time [min] |
|---|---|---|---|---|---|---|---|---|
| 90°, 1 RIC, Rep 1 | 74.6 | 76.7 | 83.8 | 87.1 | 407.5 | 38.1 | 23.2 | 13.3 |
| 90°, 1 RIC, Rep 1–8 | 81.2 | 85.4 | 93.8 | 95.0 | 409.4 | 38.3 | 23.3 | 103.2 |
| 90°, 2 RIC | 80.0 | 82.1 | 88.3 | 89.6 | 765.4 | 38.3 | 23.1 | 27.6 |
| 90°, 4 RIC | 80.8 | 82.9 | 90.4 | 92.5 | 1414.5 | 38.5 | 23.2 | 53.0 |
| 90°, 8 RIC | 84.2 | 85.4 | 93.3 | 95.0 | 2575.4 | 38.4 | 23.1 | 100.3 |
| 90°, 12 RIC | 83.8 | 86.7 | 95.4 | 96.7 | 3613.6 | 38.3 | 23.0 | 147.7 |
| 90°, 4 RIC, 4 CPU | 81.7 | 85.0 | 91.2 | 92.1 | 1419.2 | 38.5 | 23.2 | 13.4 |
| 90°, 4 RIC, 16 CPU | 81.2 | 85.0 | 92.9 | 94.6 | 1422.6 | 38.5 | 23.3 | 4.3 |
| 90°, 4 RIC, noEP | 77.5 | 80.8 | 87.9 | 92.1 | 1203.7 | 38.2 | 23.1 | 48.8 |
| 90°, 8 RIC, c27 | 83.3 | 86.7 | 94.2 | 95.0 | 2557.4 | 38.8 | 23.4 | 100.5 |
| 90°, no RIC, noPP, c27 | 77.1 | 79.6 | 87.9 | 89.6 | 655.1 | 38.6 | 38.6 | 21.5 |
| 90°, no RIC, noPP | 76.2 | 78.3 | 88.8 | 90.0 | 662.5 | 38.5 | 38.5 | 21.3 |
| 90°, 4 RIC, noPP | 81.7 | 85.0 | 91.2 | 93.8 | 2297.0 | 38.4 | 38.4 | 81.8 |
| 90°, 4 RIC, NThr 50 | 84.6 | 87.1 | 92.9 | 95.4 | 3843.8 | 95.6 | 65.3 | 149.8 |
| 90°, 4 RIC, NThr 60 | 82.1 | 85.4 | 91.7 | 93.8 | 2432.1 | 63.5 | 40.8 | 97.5 |
| 90°, 4 RIC, blind | 79.2 | 80.8 | 89.2 | 90.8 | 6119.7 | 166.8 | 88.2 | 298.1 |
| 90°, 4 RIC, native | 91.2 | 93.3 | 97.1 | 97.1 | 1406.7 | 38.4 | 23.1 | 51.4 |
| 45°, 4 RIC | 86.7 | 90.0 | 95.8 | 96.7 | 8935.4 | 38.5 | 23.2 | 394.3 |
| 60°, 4 RIC | 86.2 | 87.5 | 96.2 | 97.5 | 5115.8 | 38.3 | 23.0 | 222.0 |
| 60°, 1 RIC, noPP | 81.7 | 85.0 | 93.3 | 94.6 | 2519.9 | 38.2 | 38.2 | 92.2 |
| 60°, 4 RIC, noPP | 86.7 | 88.8 | 95.4 | 97.1 | 8287.2 | 38.4 | 38.4 | 370.6 |
| 72°, 4 RIC | 85.8 | 88.3 | 95.0 | 96.2 | 5744.8 | 38.4 | 23.0 | 250.7 |
| 120°, 4 RIC | 80.0 | 83.8 | 91.7 | 92.5 | 1533.1 | 38.3 | 23.1 | 61.4 |
| 180°, 4 RIC | 68.8 | 70.8 | 76.7 | 78.3 | 265.8 | 38.4 | 23.0 | 9.4 |
Best: success rate (RMSD ≤ 2 Å) of best pose. Cl1: success rate of best cluster. Cl1–5: success rate of best five clusters. All: success rate in all final poses. #Poses: mean number of poses in final scoring. #AP: mean number of attractive cloud points. #PP: mean number of placement points. Time: mean CPU time. Abbreviations used for parameters: initial ligand rotation (deg), number of randomized inititial conditions (RIC), no use of placement points (noPP), no use of electrostatic points (noEP), CHARMM27 force field (c27), replica number (Rep), number of CPUs for parallel runs (CPU), docking on full protein surface (blind), docking starting from native pose (native). The complete table for all tested docking parameters is shown as Table S5.