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pretty_name: LULA Data Public Train/Test
license: other
tags:
- bioactivity
- chemistry
- protein-ligand-binding
configs:
- config_name: default
data_files:
- split: train
path: data/train/*.parquet
- split: test
path: data/test/*.parquet
---
# LULA Data Public Train/Test
This dataset contains 6,819,817 protein-small-molecule
pairs with binary bioactivity labels and fixed train/test splits.
## Fields
- `pair_id`: stable identifier for the protein-molecule pair.
- `canonical_smiles`: canonical molecule SMILES.
- `protein_sequence`: amino-acid sequence.
- `uniprot_id`: normalized UniProt identifier.
- `label`: `1` for binder/active and `0` for non-binder/inactive.
- `split`: `train` or `test`.
- `sources`: public databases contributing evidence for the pair.
- `evidence_count`: number of contributing source records.
## Splits
| Split | Rows | Non-binder (`0`) | Binder (`1`) |
| --- | ---: | ---: | ---: |
| train | 6,137,835 | 1,321,443 | 4,816,392 |
| test | 681,982 | 179,488 | 502,494 |
## Provenance
The dataset aggregates publicly available bioactivity records from BindingDB,
ChEMBL, GLASS2, GtoPdb, NPASS, Papyrus, and TTD. The `sources` field records
which databases contributed evidence to each pair.
## License and attribution
This dataset uses the Hugging Face `other` license designation because the
contributing databases retain their own licenses and terms. Please cite the
source databases named in each row's `sources` field:
- [BindingDB](https://www.bindingdb.org/)
- [ChEMBL](https://www.ebi.ac.uk/chembl/)
- [GLASS2](https://zhanggroup.org/GLASS/)
- [IUPHAR/BPS Guide to PHARMACOLOGY](https://www.guidetopharmacology.org/)
- [NPASS](https://bidd.group/NPASS/)
- [Papyrus](https://doi.org/10.1186/s13321-022-00672-x)
- [Therapeutic Target Database](https://db.idrblab.net/ttd/)
The original source records remain subject to the licenses and terms of their
source databases. Om's normalization and aggregation do not replace those
source-specific terms.
## Label interpretation
`0` indicates an inactive or non-binding classification in the contributing
source data. It does not mean binding is impossible under every experimental
condition.
|