Flexible Blind Self-Docking on PDBbind v2020 (unseen protein receptors)
40.8Ligand RMSD % < 2Å Success RateDeltaDock-SC
Evaluation results
| Method | Links | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| DeltaDock-SCTime average (Seconds)=2.58, Description=Without implementing fast structure correction2024.10 | 40.8 | — | — | — | — | 60.6 | — | — | — | — | 65.5 | 78.9 | — | |
| DeltaDockTime average (Seconds)=2.972024.10 | 40.8 | — | — | — | — | 61.3 | — | — | — | — | 60.6 | 78.9 | — | |
| DSDPTime average (Seconds)=1.222024.10 | 37.3 | — | — | — | — | 54.9 | — | — | — | — | 55.6 | 71.8 | — | |
| GLIDE2023.10 | 19.6 | 3.4 | 18 | 31.4 | 19.6 | 28.7 | 1.1 | 17.6 | 29.1 | 18.1 | 29.4 | 40.6 | 1,405 | |
| GLIDETime average (Seconds)=1405, Hardware=CPU only2024.10 | 19.6 | — | — | — | — | 28.7 | — | — | — | — | 29.4 | 40.6 | — | |
| FABind2023.10 | 19.4 | 2.2 | 3.4 | 8.3 | 7.7 | 60.4 | 0.9 | 1.5 | 4.7 | 5.9 | 57.6 | 75.7 | 0.12 | |
| FABindTime average (Seconds)=0.122024.10 | 19.4 | — | — | — | — | 60.4 | — | — | — | — | 57.6 | 75.7 | — | |
| DIFFDOCKNumber of sampled poses=402023.10 | 17.2 | 2.8 | 6.4 | 16.3 | 12 | 42.3 | 1 | 2.7 | 14.2 | 9.8 | 43.3 | 62.6 | 82.83 | |
| DiffDockTime average (Seconds)=802024.10 | 17.2 | — | — | — | — | 42.3 | — | — | — | — | 43.3 | 62.6 | — | |
| QVINA-W2023.10 | 15.3 | 3.4 | 10.3 | 28.1 | 16.9 | 31.9 | 1.3 | 6.5 | 26.8 | 15.2 | 35.4 | 47.9 | 49 | |
| QVINA-WTime average (Seconds)=49, Hardware=CPU only2024.10 | 15.3 | — | — | — | — | 31.9 | — | — | — | — | 35.4 | 47.9 | — | |
| DIFFDOCKNumber of sampled poses=102023.10 | 14.2 | 3.2 | 6.4 | 16.5 | 11.8 | 38.7 | 1.1 | 2.8 | 13.3 | 9.3 | 39.7 | 62.6 | 20.81 | |
| GNINA2023.10 | 13.9 | 4.5 | 13.4 | 27.8 | 16.7 | 27.8 | 2 | 10.1 | 27 | 15.1 | 25.7 | 39.5 | 146 | |
| GNINATime average (Seconds)=3932024.10 | 13.9 | — | — | — | — | 27.8 | — | — | — | — | 25.7 | 39.5 | — | |
| SMINA2023.10 | 9 | 4.8 | 10.9 | 26 | 15.7 | 25.7 | 1.6 | 6.5 | 25.7 | 13.6 | 29.9 | 41.7 | 146 | |
| SMINATime average (Seconds)=146, Hardware=CPU only2024.10 | 9 | — | — | — | — | 25.7 | — | — | — | — | 29.9 | 41.7 | — | |
| DIFFDOCKNumber of sampled poses=12023.10 | 8.1 | 4.1 | 7.2 | 18.2 | 12.5 | 33.1 | 1.4 | 3.7 | 16.7 | 10 | 33.6 | 58.3 | 2.72 | |
| VINATime average (Seconds)=119, Hardware=CPU only2024.10 | 7.8 | — | — | — | — | 25.5 | — | — | — | — | 24.1 | 41.8 | — | |
| E3BIND2023.10 | 6.3 | 3 | 6.1 | 10.2 | 10.1 | 38.9 | 1.2 | 2.3 | 7 | 7.6 | 43.8 | 66 | 0.44 | |
| TANKBIND2023.10 | 3.5 | 3.4 | 5.7 | 10.8 | 10.5 | 43.7 | 1.2 | 2.6 | 8.4 | 8.2 | 40.9 | 70.8 | 0.87 | |
| TANKBindTime average (Seconds)=0.872024.10 | 3.5 | — | — | — | — | 43.7 | — | — | — | — | 40.9 | 70.8 | — | |
| VINA2023.10 | 1.4 | 7.9 | 16.6 | 27.1 | 18.7 | 12 | 2.4 | 15.7 | 26.2 | 16.1 | 20.4 | 37.3 | 205 | |
| EQUIBIND2023.10 | 0.7 | 5.9 | 9.1 | 14.3 | 11.3 | 18.8 | 2.6 | 6.3 | 12.9 | 8.9 | 16.7 | 43.8 | 0.03 | |
| EquiBindTime average (Seconds)=0.032024.10 | 0.7 | — | — | — | — | 18.8 | — | — | — | — | 16.7 | 43.8 | — |