Drug-target binding affinity prediction on PDBbind Core Set v2016
1.099RMSEHBGSA
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| HBGSACategory=Advanced Multimodal & Pre-training Methods2026.04 | 1.099 | 0.752 | 0.865 | 0.85 | |
| CPESCategory=Interaction-based (attention mechanism)2026.06 | 1.101 | — | 0.87 | — | |
| CheapNetCategory=Interaction-based (attention mechanism)2026.06 | 1.107 | — | 0.87 | — | |
| UAMRL (2025)Category=Advanced Multimodal & Pre-training Methods2026.04 | 1.121 | 0.869 | 0.863 | 0.834 | |
| EHIGNCategory=Interaction-based2026.06 | 1.15 | — | 0.854 | — | |
| SS-GNNCategory=Interaction-based2026.06 | 1.165 | — | 0.846 | — | |
| MMDTA (2024)Category=Advanced Multimodal & Pre-training Methods2026.04 | 1.166 | 0.921 | 0.844 | 0.822 | |
| ML-PLA (2023)Category=Advanced Multimodal & Pre-training Methods2026.04 | 1.179 | 0.892 | 0.845 | 0.827 | |
| GIGN (2023)Category=Geometric & Graph-based Methods (GNNs)2026.04 | 1.19 | 0.933 | 0.84 | 0.816 | |
| GIGNCategory=Interaction-based2026.06 | 1.19 | — | 0.84 | — | |
| CAPLA (2023)Category=Traditional ML & Sequence/2D-based Methods2026.04 | 1.2 | 0.966 | 0.843 | 0.82 | |
| HAC-Net (2023)Category=Advanced Multimodal & Pre-training Methods2026.04 | 1.205 | 0.971 | 0.846 | — | |
| CAPLACategory=Interaction-based (attention mechanism)2026.06 | 1.206 | — | 0.841 | — | |
| IGN (2021)Category=Geometric & Graph-based Methods (GNNs)2026.04 | 1.22 | 0.94 | 0.837 | — | |
| DeepAtom (2019)Category=Structure-based Methods (CNN/Contact)2026.04 | 1.232 | 0.904 | 0.831 | — | |
| MBP (2024)Category=Advanced Multimodal & Pre-training Methods2026.04 | 1.263 | 0.999 | 0.825 | — | |
| DEAttentionDTACategory=Interaction-based (attention mechanism)2026.06 | 1.266 | — | 0.827 | — | |
| IGNCategory=Interaction-based2026.06 | 1.269 | — | 0.821 | — | |
| OnionNet (2019)Category=Structure-based Methods (CNN/Contact)2026.04 | 1.278 | 0.984 | 0.816 | — | |
| KSM (2025)Category=Geometric & Graph-based Methods (GNNs)2026.04 | 1.288 | 0.975 | 0.813 | — | |
| EGNNCategory=Interaction-based2026.06 | 1.289 | — | 0.816 | — | |
| GAABindCategory=Interaction-based (attention mechanism)2026.06 | 1.297 | — | 0.803 | — | |
| MetalProGNetCategory=Interaction-based2026.06 | 1.309 | — | 0.802 | — | |
| SIGN (2021)Category=Geometric & Graph-based Methods (GNNs)2026.04 | 1.316 | 1.027 | 0.797 | 0.754 | |
| SGADN (2023)Category=Geometric & Graph-based Methods (GNNs)2026.04 | 1.342 | 1.045 | 0.8 | — | |
| TankBind (2022)Category=Geometric & Graph-based Methods (GNNs)2026.04 | 1.346 | 1.07 | 0.726 | — | |
| AttentionSiteDTICategory=Interaction-based (attention mechanism)2026.06 | 1.352 | — | 0.784 | — | |
| DeepDTAF (2021)Category=Traditional ML & Sequence/2D-based Methods2026.04 | 1.355 | 1.073 | 0.789 | 0.799 | |
| DeepDTACategory=Interaction-free2026.06 | 1.357 | — | 0.785 | — | |
| ECIF (2021)Category=Traditional ML & Sequence/2D-based Methods2026.04 | 1.362 | 1.08 | 0.803 | — | |
| EGNN (2021)Category=Geometric & Graph-based Methods (GNNs)2026.04 | 1.377 | 1.076 | 0.778 | — | |
| GNN-DTICategory=Interaction-based2026.06 | 1.384 | — | 0.779 | — | |
| SchNetCategory=Interaction-based2026.06 | 1.39 | — | 0.787 | — | |
| OnionNetCategory=Interaction-based2026.06 | 1.399 | — | 0.77 | — | |
| Pafnucy (2018)Category=Structure-based Methods (CNN/Contact)2026.04 | 1.418 | 1.129 | 0.775 | 0.789 | |
| GraphDTA-GAT-GCNCategory=Interaction-free2026.06 | 1.434 | — | 0.754 | — | |
| MGraphDTACategory=Interaction-free2026.06 | 1.439 | — | 0.753 | — | |
| DeepDTA (2018)Category=Traditional ML & Sequence/2D-based Methods2026.04 | 1.443 | 1.148 | 0.749 | 0.771 | |
| PafnucyCategory=Interaction-based2026.06 | 1.45 | — | 0.769 | — | |
| RF-Score (2010)Category=Traditional ML & Sequence/2D-based Methods2026.04 | 1.468 | 1.173 | 0.767 | — | |
| GraphDTA-GINCategory=Interaction-free2026.06 | 1.47 | — | 0.743 | — | |
| RF-ScoreCategory=Interaction-based2026.06 | 1.488 | — | 0.785 | — | |
| PotentialNetCategory=Interaction-based2026.06 | 1.503 | — | 0.772 | — | |
| GraphDTA-GCNCategory=Interaction-free2026.06 | 1.513 | — | 0.719 | — | |
| PLIG (2022)Category=Geometric & Graph-based Methods (GNNs)2026.04 | 1.646 | 1.316 | 0.664 | — | |
| GraphDTA (2021)Category=Traditional ML & Sequence/2D-based Methods2026.04 | 1.658 | 1.308 | 0.653 | — | |
| GraphDTA-GATCategory=Interaction-free2026.06 | 1.748 | — | 0.594 | — |