Protein-ligand binding affinity prediction on PDBbind core set (random split)
1.202RMSEKEPLA
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| KEPLAInteraction type=Interaction-free2025.06 | 1.202 | 0.936 | 1.195 | 0.832 | |
| GIANTInteraction type=Interaction-based2025.06 | 1.269 | 0.999 | 1.265 | 0.814 | |
| KSMInteraction type=Interaction-based2025.06 | 1.272 | 0.973 | 1.26 | 0.816 | |
| SIGNInteraction type=Interaction-based2025.06 | 1.316 | 1.027 | 1.312 | 0.797 | |
| DrugBANInteraction type=Interaction-free2025.06 | 1.378 | 1.102 | 1.328 | 0.788 | |
| OnionNetInteraction type=Interaction-based2025.06 | 1.407 | 1.078 | 1.391 | 0.768 | |
| CMPNNInteraction type=Interaction-based2025.06 | 1.408 | 1.117 | 1.399 | 0.765 | |
| RF-ScoreInteraction type=Interaction-free2025.06 | 1.446 | 1.161 | 1.335 | 0.789 | |
| DimeNetInteraction type=Interaction-based2025.06 | 1.453 | 1.138 | 1.434 | 0.752 | |
| MATInteraction type=Interaction-based2025.06 | 1.457 | 1.154 | 1.445 | 0.747 | |
| GNN-DTIInteraction type=Interaction-based2025.06 | 1.492 | 1.192 | 1.471 | 0.736 | |
| DMPNNInteraction type=Interaction-based2025.06 | 1.493 | 1.188 | 1.489 | 0.729 | |
| NL-GCNInteraction type=Interaction-based2025.06 | 1.516 | 1.198 | 1.511 | 0.72 | |
| GraphTransInteraction type=Interaction-based2025.06 | 1.539 | 1.182 | 1.521 | 0.714 | |
| GAT-GCNInteraction type=Interaction-free2025.06 | 1.562 | 1.191 | 1.558 | 0.697 | |
| SGCNInteraction type=Interaction-based2025.06 | 1.583 | 1.25 | 1.582 | 0.686 | |
| PafnucyInteraction type=Interaction-based2025.06 | 1.585 | 1.284 | 1.563 | 0.695 | |
| DeepDTAInteraction type=Interaction-free2025.06 | 1.639 | 1.315 | 1.689 | 0.718 | |
| GINInteraction type=Interaction-free2025.06 | 1.64 | 1.261 | 1.621 | 0.667 | |
| GCNInteraction type=Interaction-free2025.06 | 1.735 | 1.343 | 1.719 | 0.613 | |
| GATInteraction type=Interaction-free2025.06 | 1.765 | 1.354 | 1.74 | 0.601 |