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Papers Benchmarks Datasets Tasks

Protein-ligand binding affinity prediction research benchmarks · SOTA2 Research

Protein-ligand binding affinity prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

PDBbind Sequence Identity (30%) 2017

1.295RMSE

82

Jun 15, 2026

PDBbind Sequence Identity (60%) 2017

1.175RMSE

50

Mar 19, 2026

PDBbind core set 2013

1.193RMSE

41

Jun 15, 2026

PDBbind 2019 (holdout set)

1.321RMSE

38

Jun 15, 2026

ATOM3D LBA 30% sequence identity

1.311RMSE

34

Jun 15, 2026

ATOM3D LBA 60% sequence identity

1.217RMSE

28

Jun 15, 2026

CSAR-HiQ set (random split)

1.459RMSE

21

Jun 18, 2026

PDBbind core set (random split)

1.202RMSE

21

Jun 18, 2026

1.263RMSE

20

May 11, 2026

CSAR-HiQ set (test)

1.349RMSE

20

Feb 26, 2026

PDBbind core set (test)

1.316RMSE

16

Feb 26, 2026

1.309RMSE

15

May 20, 2026

PDBbind 2017 (Scaffold)

HOLOPROT (molecular superpixels)

1.516RMSE

8

Feb 26, 2026

Astex Diverse Set external (test)

1.265RMSE

7

Jun 18, 2026

290 2016 (test)

0.851R

5

Feb 26, 2026

CASF 2016 (independent subset)

0.828Pearson Correlation

4

Feb 26, 2026

CASF 2016 (full)

0.815Pearson R

4

Feb 26, 2026

13.1Memory (GB)

2

Feb 26, 2026

benchmark1k2101 (test)

0.883Correlation (R)

1

Feb 26, 2026

Popular datasets

PDBBind CSAR-HiQ CASF ATOM3D LBA benchmark

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