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Protein-ligand binding affinity prediction on CSAR-HiQ set (test)

1.349RMSEPLAPT
1.292361.674682.0572.43932Jul 21, 2021Feb 6, 2022Aug 26, 2022Mar 15, 2023Oct 1, 2023Apr 19, 2024Nov 6, 2024
Updated 8mo ago

Evaluation results

MethodLinks
PLAPTData Representation=seq + smiles_canonical, Feature extraction=ProtBert + ChemBerta2024.111.3491.157—0.731
CAPLAData Representation=seq, smiles + binding pocket, Feature extraction=1D convolution block + Cross attention (pocket/ligand)2024.111.4541.16—0.704
affinity_predData Representation=not specified, Feature extraction=not specified2024.111.4841.176—0.774
SIGNMethod category=Ours2021.071.7351.3271.7090.754
DimeNetMethod category=GNN-based Methods2021.071.8051.3381.7980.723
CMPNNMethod category=GNN-based Methods2021.071.8391.4111.7670.73
MATMethod category=GNN-based Methods2021.071.8791.4351.8160.715
DMPNNMethod category=GNN-based Methods2021.071.8861.4881.8650.697
SGCNMethod category=GNN-based Methods2021.071.9021.4721.8910.686
OnionNetMethod category=CNN-based Methods2021.071.9271.4711.8770.69
PafnucyMethod category=CNN-based Methods2021.071.9391.5621.8850.686
RF-ScoreMethod category=ML-based Methods2021.071.9471.4661.7960.723
GNN-DTIMethod category=GNN-based Methods2021.071.9721.5471.8340.705
GAT-GCNMethod category=GraphDTA Methods2021.071.981.4931.9690.653
SVRMethod category=ML-based Methods2021.071.9951.5531.9110.679
LRMethod category=ML-based Methods2021.072.0711.6221.9730.652
GINMethod category=GraphDTA Methods2021.072.1581.6242.1560.558
GATMethod category=GraphDTA Methods2021.072.2131.6512.2150.524
GCNMethod category=GraphDTA Methods2021.072.3241.7322.3020.464
DeepDTAFData Representation=seq + smiles, Feature extraction=1D CNN on seq and smiles2024.112.7652.318—0.543