PDBbind

Curated PDB complexes with experimental binding affinities — de facto standard for ML affinity prediction.

Composite score: 75.9

Rubric (1–5 per criterion)

rigor

4/5

coverage

5/5

maintenance

2/5

adoption

5/5

quality

3/5

accessibility

3/5

industry_relevance

4/5

Metadata

Stages

Hit IDLead ID / ADMET

Modalities

small-moleculeprotein-general

Task types

binding-affinity

License

Academic-only

First release

2004

Last updated

2022-01

Flags

data-leakage-known

Size & scope

complexes: 23500
general_set: 19443
refined_set: 5316

Primary paper

Title

The PDBbind Database: Methodologies and Updates

Authors

Wang R, Fang X, Lu Y, Wang S

Year

2005

DOI / arXiv

10.1021/jm048957q

Citations

2100

Hosted by (initiatives)

PDBbind / CASF

Experts (primary authors / maintainers)

Renxiao Wang

Groups (host labs / companies / consortia)

SIMM, Chinese Academy of Sciences

Related benchmarks

Notes (honest caveats)

Scaffold/temporal leakage well-documented. Pair with CASF + LeakyPDB.