CrossDocked
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Structure-based drug design | CrossDocked 2020 | Avg Lipinski4.96 | 35 | |
| Structure-based molecule optimization | CrossDocked 2020 (test) | Average Vina Score-8.5 | 14 | |
| Structure-Based Drug Design | CrossDocked 2020 (test) | Top-1 Docking Score (Avg)-9.8 | 11 | |
| Structure-conditioned molecular generation | CrossDocked 2020 (test) | Vina Dock Score-9.25 | 10 | |
| Small-molecule-binding protein pocket design | CrossDocked (test) | scRMSD0.65 | 10 | |
| Conformation Stability Evaluation | CrossDocked 2020 | Strain Energy (25th Percentile)34 | 9 | |
| Pocket-Conditioned De Novo Design | Crossdocked | PB-Valid97.7 | 6 | |
| Protein Pocket Generation | CrossDocked (test) | Clash1.21 | 6 | |
| pocket design | CrossDocked 18k complexes (test) | AAR40.17 | 6 | |
| Post-docking pose refinement | CrossDocked 2020 (29 held-out complexes) | RMSD (Å)3.47 | 4 | |
| Pocket-conditioned ligand generation | Crossdocked | Vina (All)-7.423 | 3 | |
| Molecule Design | CrossDocked (test) | Vina Score (Avg)-7.158 | 3 | |
| Sidechain torsion angle prediction | CrossDocked | MAE (chi1)19.4 | 2 | |
| Linker Prediction | CrossDocked (test) | Similarity (Avg)0.701 | 2 |
Showing 14 of 14 rows