Protein-Ligand Binding Affinity Prediction on PDBbind 2019 (holdout set)
1.321RMSECPES
Evaluation results
| Method | Links | ||
|---|---|---|---|
| CPESCategory=Interaction-based (attention mechanism)2026.06 | 1.321 | 0.678 | |
| RicciBindCategory=Structure-based2026.06 | 1.335 | 0.667 | |
| CheapNetCategory=Structure-based2026.06 | 1.343 | 0.665 | |
| CheapNetCategory=Interaction-based (attention mechanism)2026.06 | 1.343 | 0.665 | |
| EHIGNCategory=Structure-based2026.06 | 1.368 | 0.667 | |
| EHIGNCategory=Interaction-based2026.06 | 1.368 | 0.667 | |
| GIGNCategory=Structure-based2026.06 | 1.393 | 0.641 | |
| GIGNCategory=Interaction-based2026.06 | 1.393 | 0.641 | |
| EGNNCategory=Structure-based2026.06 | 1.399 | 0.628 | |
| EGNNCategory=Interaction-based2026.06 | 1.399 | 0.628 | |
| RF-ScoreCategory=Interaction-based2026.06 | 1.406 | 0.618 | |
| IGNCategory=Structure-based2026.06 | 1.41 | 0.63 | |
| IGNCategory=Interaction-based2026.06 | 1.41 | 0.63 | |
| PafnucyCategory=Interaction-based2026.06 | 1.438 | 0.612 | |
| GNN-DTICategory=Structure-based2026.06 | 1.446 | 0.614 | |
| GNN-DTICategory=Interaction-based2026.06 | 1.446 | 0.614 | |
| MetalProGNetCategory=Structure-based2026.06 | 1.448 | 0.61 | |
| MetalProGNetCategory=Interaction-based2026.06 | 1.448 | 0.61 | |
| SS-GNNCategory=Structure-based2026.06 | 1.45 | 0.633 | |
| SS-GNNCategory=Interaction-based2026.06 | 1.45 | 0.633 | |
| DeepDTACategory=Structure-free2026.06 | 1.485 | 0.586 | |
| DeepDTACategory=Interaction-free2026.06 | 1.485 | 0.586 | |
| OnionNetCategory=Interaction-based2026.06 | 1.51 | 0.573 | |
| PotentialNetCategory=Structure-based2026.06 | 1.514 | 0.564 | |
| PotentialNetCategory=Interaction-based2026.06 | 1.514 | 0.564 | |
| SchNetCategory=Structure-based2026.06 | 1.522 | 0.56 | |
| SchNetCategory=Interaction-based2026.06 | 1.522 | 0.56 | |
| AttentionSiteDTICategory=Interaction-based (attention mechanism)2026.06 | 1.539 | 0.563 | |
| MGraphDTACategory=Structure-free2026.06 | 1.553 | 0.538 | |
| MGraphDTACategory=Interaction-free2026.06 | 1.553 | 0.538 | |
| GraphDTA-GATCategory=Structure-free2026.06 | 1.663 | 0.432 | |
| GraphDTA-GATCategory=Interaction-free2026.06 | 1.663 | 0.432 | |
| GraphDTA-GINCategory=Structure-free2026.06 | 1.676 | 0.472 | |
| GraphDTA-GINCategory=Interaction-free2026.06 | 1.676 | 0.472 | |
| GraphDTA-GAT-GCNCategory=Structure-free2026.06 | 1.705 | 0.474 | |
| GraphDTA-GAT-GCNCategory=Interaction-free2026.06 | 1.705 | 0.474 | |
| GraphDTA-GCNCategory=Structure-free2026.06 | 1.763 | 0.439 | |
| GraphDTA-GCNCategory=Interaction-free2026.06 | 1.763 | 0.439 |