| --- |
| 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. |
|
|
