Binding affinity regression on MISATO (structure split)
0.113R2aa
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| aaligand-aware head=MACCS-1672026.05 | 0.113 | 0.411 | 2.862 | |
| aaFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.05 | 0.113 | 0.411 | 2.862 | |
| Randomligand-aware head=MACCS-1672026.05 | 0.103 | 0.389 | 2.924 | |
| RandomFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.05 | 0.103 | 0.389 | 2.924 | |
| ENSEMBITSligand-aware head=MACCS-167, P=12026.05 | 0.092 | 0.412 | 2.959 | |
| ENSEMBITSFrame configuration=single-frame, Ligand-aware head=MACCS-167, P=12026.05 | 0.092 | 0.412 | 2.959 | |
| ProTokenligand-aware head=MACCS-1672026.05 | 0.091 | 0.376 | 2.965 | |
| ProTokenFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.05 | 0.091 | 0.376 | 2.965 | |
| ENSEMBITSligand-aware head=MACCS-167, P=full2026.05 | 0.09 | 0.415 | 2.966 | |
| ENSEMBITSFrame configuration=multi-frame, Ligand-aware head=MACCS-167, P=full2026.05 | 0.09 | 0.415 | 2.966 | |
| 3Di_tokensligand-aware head=MACCS-1672026.05 | 0.08 | 0.378 | 3 | |
| 3Di_tokensFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.05 | 0.08 | 0.378 | 3 | |
| ESM3structligand-aware head=MACCS-1672026.05 | 0.077 | 0.432 | 3.009 | |
| ESM3structFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.05 | 0.077 | 0.432 | 3.009 | |
| Vote_3Diligand-aware head=MACCS-1672026.05 | 0.075 | 0.4 | 3.016 | |
| Vote_3DiFrame configuration=multi-frame, Ligand-aware head=MACCS-1672026.05 | 0.075 | 0.4 | 3.016 | |
| ProtProfileMD_K8ligand-aware head=MACCS-1672026.05 | 0.058 | 0.364 | 3.07 | |
| ProtProfileMD_K8Frame configuration=multi-frame, Ligand-aware head=MACCS-1672026.05 | 0.058 | 0.364 | 3.07 | |
| AminoAseedligand-aware head=MACCS-1672026.05 | 0.039 | 0.465 | 3.133 | |
| AminoAseedFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.05 | 0.039 | 0.465 | 3.133 |