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Papers Benchmarks Datasets Tasks

PDBBind dataset and benchmarks – Page 2 · SOTA2 Research

Research Datasets

PDBBind

Benchmarks

Task NameDataset NameSOTA MethodSort

Task NameDataset NameSOTA ResultTrendResults

PDBbind MoleculeNet (test)

1.219RMSE

9

Molecular Docking

PDBBind Full (test)

38.2Top-1 Success Rate (2Å)

8

Protein Pocket Design

PDBBind RNA (test)

44.69AAR

8

Protein-Ligand Binding Affinity Prediction

PDBbind 2017 (Scaffold)

1.516RMSE

8

Protein-ligand holo state prediction

PDBBind (test)

4.178Ligand RMSD (25th Percentile)

3

Binding Pocket Prediction

PDBbind (test)

54.8DCC < 3.0 Å

2

Protein-ligand binding affinity prediction

PDBbind 2016

13.1Memory (GB)

2

Regression-based molecular property prediction

pdbbind (random split)

1.391RMSE

2

Molecular property prediction

pdbbind (scaffold)

1.397RMSE

2

molecule property prediction

PDBBind

—Primary metric

0

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Popular tasks

Protein-ligand binding affinity prediction Binding affinity prediction Blind Docking Flexible blind self-docking Molecular Docking

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