metadata

license: other
task_categories:
  - other
tags:
  - protein-ligand
  - molecular-docking
  - drug-discovery
  - structural-biology
  - pdb
  - binding-affinity
size_categories:
  - 1K<n<10K

PDBbind 2020 Refined Set

Curated collection of 5,316 high-quality protein-ligand complexes with experimentally measured binding affinity data from PDBbind v.2020 refined set.

Structure

5,316 directories named by PDB ID
Each contains: protein.pdb, pocket.pdb, ligand.mol2, ligand.sdf
Total size: ~2.7 GB

Citation

Liu, Z.H. et al. Acc. Chem. Res. 2017, 50, 302-309.