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ResearchFormerly WizWand

Binding affinity regression on MISATO (structure split)

0.113R2aa
0.036040.056020.0760.09598May 13, 2026
Updated 5mo ago

Evaluation results

MethodLinks
aaligand-aware head=MACCS-1672026.050.1130.4112.862
aaFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.050.1130.4112.862
Randomligand-aware head=MACCS-1672026.050.1030.3892.924
RandomFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.050.1030.3892.924
ENSEMBITSligand-aware head=MACCS-167, P=12026.050.0920.4122.959
ENSEMBITSFrame configuration=single-frame, Ligand-aware head=MACCS-167, P=12026.050.0920.4122.959
ProTokenligand-aware head=MACCS-1672026.050.0910.3762.965
ProTokenFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.050.0910.3762.965
ENSEMBITSligand-aware head=MACCS-167, P=full2026.050.090.4152.966
ENSEMBITSFrame configuration=multi-frame, Ligand-aware head=MACCS-167, P=full2026.050.090.4152.966
3Di_tokensligand-aware head=MACCS-1672026.050.080.3783
3Di_tokensFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.050.080.3783
ESM3structligand-aware head=MACCS-1672026.050.0770.4323.009
ESM3structFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.050.0770.4323.009
Vote_3Diligand-aware head=MACCS-1672026.050.0750.43.016
Vote_3DiFrame configuration=multi-frame, Ligand-aware head=MACCS-1672026.050.0750.43.016
ProtProfileMD_K8ligand-aware head=MACCS-1672026.050.0580.3643.07
ProtProfileMD_K8Frame configuration=multi-frame, Ligand-aware head=MACCS-1672026.050.0580.3643.07
AminoAseedligand-aware head=MACCS-1672026.050.0390.4653.133
AminoAseedFrame configuration=single-frame, Ligand-aware head=MACCS-1672026.050.0390.4653.133