Protein-Ligand Binding Affinity Prediction on PDBbind core set 2013
1.193RMSECPES
Evaluation results
| Method | Links | ||
|---|---|---|---|
| CPESCategory=Interaction-based (attention mechanism)2026.06 | 1.193 | 0.876 | |
| RicciBindCategory=Structure-based2026.06 | 1.259 | 0.872 | |
| CheapNetCategory=Structure-based2026.06 | 1.262 | 0.857 | |
| CheapNetCategory=Interaction-based (attention mechanism)2026.06 | 1.262 | 0.857 | |
| EHIGNCategory=Structure-based2026.06 | 1.297 | 0.841 | |
| EHIGNCategory=Interaction-based2026.06 | 1.297 | 0.841 | |
| SS-GNNCategory=Structure-based2026.06 | 1.33 | 0.83 | |
| SS-GNNCategory=Interaction-based2026.06 | 1.33 | 0.83 | |
| GIGNCategory=Structure-based2026.06 | 1.38 | 0.821 | |
| GIGNCategory=Interaction-based2026.06 | 1.38 | 0.821 | |
| CAPLACategory=Interaction-based (attention mechanism)2026.06 | 1.409 | 0.816 | |
| IGNCategory=Structure-based2026.06 | 1.428 | 0.807 | |
| IGNCategory=Interaction-based2026.06 | 1.428 | 0.807 | |
| AttentionSiteDTICategory=Interaction-based (attention mechanism)2026.06 | 1.444 | 0.792 | |
| DEAttentionDTACategory=Interaction-based (attention mechanism)2026.06 | 1.47 | 0.8 | |
| GAABindCategory=Interaction-based (attention mechanism)2026.06 | 1.488 | 0.772 | |
| MetalProGNetCategory=Structure-based2026.06 | 1.494 | 0.773 | |
| MetalProGNetCategory=Interaction-based2026.06 | 1.494 | 0.773 | |
| EGNNCategory=Structure-based2026.06 | 1.498 | 0.782 | |
| EGNNCategory=Interaction-based2026.06 | 1.498 | 0.782 | |
| PafnucyCategory=Interaction-based2026.06 | 1.517 | 0.783 | |
| GNN-DTICategory=Structure-based2026.06 | 1.533 | 0.767 | |
| GNN-DTICategory=Interaction-based2026.06 | 1.533 | 0.767 | |
| SchNetCategory=Structure-based2026.06 | 1.57 | 0.754 | |
| SchNetCategory=Interaction-based2026.06 | 1.57 | 0.754 | |
| OnionNetCategory=Interaction-based2026.06 | 1.583 | 0.741 | |
| PotentialNetCategory=Structure-based2026.06 | 1.607 | 0.772 | |
| PotentialNetCategory=Interaction-based2026.06 | 1.607 | 0.773 | |
| RF-ScoreCategory=Interaction-based2026.06 | 1.616 | 0.776 | |
| DeepDTACategory=Structure-free2026.06 | 1.639 | 0.718 | |
| DeepDTACategory=Interaction-free2026.06 | 1.639 | 0.718 | |
| GraphDTA-GAT-GCNCategory=Structure-free2026.06 | 1.645 | 0.711 | |
| GraphDTA-GAT-GCNCategory=Interaction-free2026.06 | 1.645 | 0.711 | |
| MGraphDTACategory=Structure-free2026.06 | 1.68 | 0.696 | |
| MGraphDTACategory=Interaction-free2026.06 | 1.68 | 0.696 | |
| GraphDTA-GINCategory=Structure-free2026.06 | 1.691 | 0.694 | |
| GraphDTA-GINCategory=Interaction-free2026.06 | 1.691 | 0.694 | |
| GraphDTA-GCNCategory=Structure-free2026.06 | 1.749 | 0.662 | |
| GraphDTA-GCNCategory=Interaction-free2026.06 | 1.749 | 0.662 | |
| GraphDTA-GATCategory=Structure-free2026.06 | 2.043 | 0.476 | |
| GraphDTA-GATCategory=Interaction-free2026.06 | 2.043 | 0.476 |