Protein-ligand binding affinity prediction on CSAR-HiQ set (test)
1.349RMSEPLAPT
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| PLAPTData Representation=seq + smiles_canonical, Feature extraction=ProtBert + ChemBerta2024.11 | 1.349 | 1.157 | — | 0.731 | |
| CAPLAData Representation=seq, smiles + binding pocket, Feature extraction=1D convolution block + Cross attention (pocket/ligand)2024.11 | 1.454 | 1.16 | — | 0.704 | |
| affinity_predData Representation=not specified, Feature extraction=not specified2024.11 | 1.484 | 1.176 | — | 0.774 | |
| SIGNMethod category=Ours2021.07 | 1.735 | 1.327 | 1.709 | 0.754 | |
| DimeNetMethod category=GNN-based Methods2021.07 | 1.805 | 1.338 | 1.798 | 0.723 | |
| CMPNNMethod category=GNN-based Methods2021.07 | 1.839 | 1.411 | 1.767 | 0.73 | |
| MATMethod category=GNN-based Methods2021.07 | 1.879 | 1.435 | 1.816 | 0.715 | |
| DMPNNMethod category=GNN-based Methods2021.07 | 1.886 | 1.488 | 1.865 | 0.697 | |
| SGCNMethod category=GNN-based Methods2021.07 | 1.902 | 1.472 | 1.891 | 0.686 | |
| OnionNetMethod category=CNN-based Methods2021.07 | 1.927 | 1.471 | 1.877 | 0.69 | |
| PafnucyMethod category=CNN-based Methods2021.07 | 1.939 | 1.562 | 1.885 | 0.686 | |
| RF-ScoreMethod category=ML-based Methods2021.07 | 1.947 | 1.466 | 1.796 | 0.723 | |
| GNN-DTIMethod category=GNN-based Methods2021.07 | 1.972 | 1.547 | 1.834 | 0.705 | |
| GAT-GCNMethod category=GraphDTA Methods2021.07 | 1.98 | 1.493 | 1.969 | 0.653 | |
| SVRMethod category=ML-based Methods2021.07 | 1.995 | 1.553 | 1.911 | 0.679 | |
| LRMethod category=ML-based Methods2021.07 | 2.071 | 1.622 | 1.973 | 0.652 | |
| GINMethod category=GraphDTA Methods2021.07 | 2.158 | 1.624 | 2.156 | 0.558 | |
| GATMethod category=GraphDTA Methods2021.07 | 2.213 | 1.651 | 2.215 | 0.524 | |
| GCNMethod category=GraphDTA Methods2021.07 | 2.324 | 1.732 | 2.302 | 0.464 | |
| DeepDTAFData Representation=seq + smiles, Feature extraction=1D CNN on seq and smiles2024.11 | 2.765 | 2.318 | — | 0.543 |