| Rank | Model |
Top-1 RMSD (%<2) | Top-1 RMSD (Med.) |
Paper | Code | Year |
| 1 |
FABind+ |
43.5 | – |
FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose Generation
|
qizhipei/fabind |
2024 |
| 2 |
DIFFDOCK (40) |
38.2±1.0 | 3.30±0.11 |
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
|
gcorso/diffdock · chenruduan/oareactdiff |
2022 |
| 3 |
DIFFDOCK (10) |
35.0±1.4 | 3.56±0.05 |
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
|
gcorso/diffdock · chenruduan/oareactdiff |
2022 |
| 4 |
FABind |
33.1 | – |
FABind: Fast and Accurate Protein-Ligand Binding
|
qizhipei/fabind |
2023 |
| 5 |
EQUIBIND+GNINA |
28.8 | – |
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
|
gcorso/diffdock · chenruduan/oareactdiff |
2022 |
| 6 |
EQUIBIND+SMINA |
23.2 | 6.5 |
EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction
|
HannesStark/EquiBind |
2022 |
| 7 |
GNINA |
22.9 | 7.7 |
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
|
gcorso/diffdock · chenruduan/oareactdiff |
2022 |
| 8 |
GLIDE |
21.8 | 9.3 |
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
|
gcorso/diffdock · chenruduan/oareactdiff |
2022 |
| 9 |
QVINAW |
20.9 | – |
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
|
gcorso/diffdock · chenruduan/oareactdiff |
2022 |
| 10 |
P2RANK+SMINA |
20.4 | 6.9 |
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
|
gcorso/diffdock · chenruduan/oareactdiff |
2022 |
| 11 |
SMINA |
18.7 | 7.1 |
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
|
gcorso/diffdock · chenruduan/oareactdiff |
2022 |
| 12 |
EQUIBIND |
5.5 | 6.2 |
EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction
|
HannesStark/EquiBind |
2022 |
| 13 |
TANKBIND |
– | 4.0 |
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
|
gcorso/diffdock · chenruduan/oareactdiff |
2022 |
| 14 |
P2RANK+GNINA |
– | 5.5 |
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
|
gcorso/diffdock · chenruduan/oareactdiff |
2022 |