Protein-Ligand Binding Affinity Prediction on PDBbind Sequence Identity (60%) 2017
1.175RMSECT-SCD-OMOL25
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| CT-SCD-OMOL25Pretraining=SCD, Parameters=10M2026.03 | 1.175 | — | — | |
| CT-SCD-OMOL25Category=SCD Pretrained, Params=10M2026.03 | 1.175 | 0.817 | 0.816 | |
| CT-FE-OMOL25Category=FE Pretrained, Params=10M2026.03 | 1.187 | 0.814 | 0.811 | |
| CT-SCD-SAIRPretraining=SCD, Parameters=10M2026.03 | 1.196 | — | — | |
| CT-SCD-SAIRCategory=SCD Pretrained, Params=10M2026.03 | 1.196 | 0.81 | 0.802 | |
| CT-SCD-SAIR-PocketPretraining=SCD, Parameters=10M2026.03 | 1.2 | — | — | |
| CT-SCD-SAIR-PocketCategory=SCD Pretrained, Params=10M2026.03 | 1.2 | 0.809 | 0.806 | |
| CT-SCD-GEOM10Category=SCD Pretrained, Params=10M2026.03 | 1.211 | 0.806 | 0.801 | |
| FradCategory=Pretrained on PCQ, Params=14M2026.03 | 1.213 | 0.804 | 0.801 | |
| CT-SCD-ALLPretraining=SCD, Parameters=10M2026.03 | 1.218 | — | — | |
| CT-SCD-ALLCategory=SCD Pretrained, Params=10M2026.03 | 1.218 | 0.802 | 0.798 | |
| CT-SCD-AMP20Category=SCD Pretrained, Params=10M2026.03 | 1.219 | 0.803 | 0.8 | |
| CT-SCD-PCQPretraining=SCD, Parameters=10M2026.03 | 1.226 | — | — | |
| CT-SCD-PCQCategory=Pretrained on PCQ, Params=10M2026.03 | 1.226 | 0.8 | 0.794 | |
| EPT-MultiPretraining=Other, Parameters=30M2026.03 | 1.227 | — | — | |
| EPT-MultiDomainCategory=Other Pretrained, Params=30M2026.03 | 1.227 | 0.811 | 0.803 | |
| EPT-ProteinPretraining=Other, Parameters=30M2026.03 | 1.235 | — | — | |
| EPT-ProteinCategory=Other Pretrained, Params=30M2026.03 | 1.235 | 0.804 | 0.8 | |
| EPT-MoleculeCategory=Other Pretrained, Params=30M2026.03 | 1.243 | 0.802 | 0.8 | |
| ADiT-LPretraining=Other, Parameters=253M2026.03 | 1.246 | — | — | |
| ADiT-LCategory=Other Pretrained, Params=253M2026.03 | 1.246 | 0.767 | 0.765 | |
| EPT-ScratchPretraining=None, Parameters=30M2026.03 | 1.277 | — | — | |
| EPT-ScratchCategory=No Pretraining, Params=30M2026.03 | 1.277 | 0.787 | 0.785 | |
| CT-SCD-SAIR-LigCategory=SCD Pretrained, Params=10M2026.03 | 1.283 | 0.779 | 0.77 | |
| ADiT-MPretraining=Other, Parameters=35M2026.03 | 1.335 | — | — | |
| ADiT-MCategory=Other Pretrained, Params=35M2026.03 | 1.335 | 0.764 | 0.752 | |
| ProtNetPretraining=None2026.03 | 1.343 | — | — | |
| ProtNet-All-AtomCategory=No Pretraining, Params=—2026.03 | 1.343 | 0.765 | 0.761 | |
| HOLOPROT (full surface)# Params=1.44 M, Configuration=full surface2022.04 | 1.365 | 0.749 | 0.742 | |
| HoloProt-Full SurfaceCategory=No Pretraining, Params=1.4M2026.03 | 1.365 | 0.749 | 0.742 | |
| ProFSACategory=Other Pretrained, Params=47.6M2026.03 | 1.377 | 0.764 | 0.762 | |
| CT (Baseline)Pretraining=None, Parameters=10M2026.03 | 1.386 | — | — | |
| CTCategory=No Pretraining, Params=10M2026.03 | 1.386 | 0.736 | 0.72 | |
| ATOM3D-GNNCategory=No Pretraining, Params=—2026.03 | 1.408 | 0.743 | 0.743 | |
| ADiT-SPretraining=Other, Parameters=12M2026.03 | 1.413 | — | — | |
| ADiT-SCategory=Other Pretrained, Params=12M2026.03 | 1.413 | 0.74 | 0.74 | |
| HOLOPROT (molecular superpixels)# Params=1.76 M, Configuration=molecular superpixels2022.04 | 1.416 | 0.724 | 0.715 | |
| Gainza et al.# Params=0.62 M2022.04 | 1.426 | 0.709 | 0.701 | |
| Townshend et al. (ENN)Architecture=ENN, Scope=Binding pocket only2022.04 | 1.45 | 0.716 | 0.714 | |
| Hermosilla et al.# Params=5.80 M2022.04 | 1.473 | 0.667 | 0.675 | |
| Townshend et al. (GNN)Architecture=GNN, Scope=Binding pocket only2022.04 | 1.493 | 0.669 | 0.691 | |
| EGNN-PLMCategory=Other Pretrained, Params=650M2026.03 | 1.559 | 0.644 | 0.646 | |
| Uni-MolPretraining=Other, Parameters=47.6M2026.03 | 1.619 | — | — | |
| Uni-MolCategory=Other Pretrained, Params=47.6M2026.03 | 1.619 | 0.645 | 0.653 | |
| ATOM3D-ENNCategory=No Pretraining, Params=—2026.03 | 1.62 | 0.623 | 0.633 | |
| ATOM3D-3DCNNCategory=No Pretraining, Params=—2026.03 | 1.621 | 0.608 | 0.615 | |
| Rao et al.# Params=93.0 M2022.04 | 1.633 | 0.568 | 0.571 | |
| Elnaggar et al.# Params=2.4 M2022.04 | 1.641 | 0.595 | 0.588 | |
| Öztürk et al.# Params=1.93 M2022.04 | 1.762 | 0.666 | 0.663 | |
| Bepler and Berger# Params=48.8 M2022.04 | 1.891 | 0.249 | 0.275 |