PLINDER documentation#
PLINDER, short for protein ligand interactions dataset and evaluation resource, is a comprehensive, annotated, high quality dataset and resource for training and evaluation of protein-ligand docking algorithms:
> 400k PLI systems across > 11k SCOP domains and > 50k unique small molecules
500+ annotations for each system, including protein and ligand properties, quality, matched molecular series and more
Automated curation pipeline to keep up with the PDB
14 PLI metrics and over 20 billion similarity scores
Unbound (apo) and predicted Alphafold2 structures linked to holo systems
train-val-test splits and ability to tune splitting based on the learning task
Robust evaluation harness to simplify and standard performance comparison between models.
Dataset access
Access the PLI systems and their annotations directly via the files
Python API
Use the dedicated Python package to explore the data