Binding affinity prediction on PDBbind 2016 (core set)
1.107RMSECheapNet
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| CheapNetCategory=Structure-based2026.06 | 1.107 | — | — | 0.87 | |
| RicciBindCategory=Structure-based2026.06 | 1.128 | — | — | 0.871 | |
| EHIGNCategory=Structure-based2026.06 | 1.15 | — | — | 0.854 | |
| SS-GNNCategory=Structure-based2026.06 | 1.165 | — | — | 0.846 | |
| GIGNCategory=Structure-based2026.06 | 1.19 | — | — | 0.84 | |
| IGNCategory=Structure-based2026.06 | 1.269 | — | — | 0.821 | |
| EGNNCategory=Structure-based2026.06 | 1.289 | — | — | 0.824 | |
| MetalProGNetCategory=Structure-based2026.06 | 1.3 | — | — | 0.815 | |
| SIGN2022.05 | 1.316 | 1.027 | 1.312 | 0.797 | |
| LightGBM2022.05 | 1.316 | 1.04 | 1.279 | 0.809 | |
| CatBoost2022.05 | 1.321 | 1.045 | 1.27 | 0.812 | |
| DeepDTACategory=Structure-free2026.06 | 1.357 | — | — | 0.785 | |
| GNN-DTICategory=Structure-based2026.06 | 1.384 | — | — | 0.779 | |
| SchNetCategory=Structure-based2026.06 | 1.39 | — | — | 0.787 | |
| GraphDTA-GAT-GCNCategory=Structure-free2026.06 | 1.434 | — | — | 0.754 | |
| MGraphDTACategory=Structure-free2026.06 | 1.439 | — | — | 0.753 | |
| MLP2022.05 | 1.456 | 1.158 | 1.454 | 0.744 | |
| GraphDTA-GINCategory=Structure-free2026.06 | 1.47 | — | — | 0.743 | |
| PotentialNetCategory=Structure-based2026.06 | 1.503 | — | — | 0.772 | |
| GraphDTA-GCNCategory=Structure-free2026.06 | 1.513 | — | — | 0.719 | |
| LR2022.05 | 1.608 | 1.285 | 1.576 | 0.69 | |
| GraphDTA-GATCategory=Structure-free2026.06 | 1.748 | — | — | 0.594 |