liuganghuggingface/moldata-ppbr_az

TDC ppbr_az

Complete TDC source table: plasma protein binding.

Processed copy of ppbr_az from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.

Where the data comes from

• Original data: https://doi.org/10.6019/CHEMBL3301361
• Redistributed by: Therapeutics Data Commons (dataset page)

Data quality

Grade: ready (rough; rules on the hub page).

• info: experiment. Label origin from the source's tags.
• good: valid structures. Rows RDKit cannot parse (kept in quarantine).
• warn: 15% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
• info: 32 stereoisomer sets. Groups of stereoisomers in the sampled structures; their labels can differ sharply.
• good: 2% PAINS alerts. Molecules matching PAINS substructures, which often interfere with assays.
• good: 1,614 labeled molecules. Median molecules with a label per task.

Tables

Config	Splits	Rows	Targets
000_ppbr_az	full	1,614	Y (regression, percent)

data/ holds parseable rows with identical rows collapsed. observations/ holds every source row, including unparseable structures, for auditing. Added columns: SMILES_original, SMILES_canonical (RDKit; stereo, salts, and * kept), structure_key (JSON list of canonical components; use it to deduplicate or group), structure_status, wildcard_atom_count, source_row_first, observation_count, source_dataset, source_table. All original columns are strings, so censored values such as <10 survive; cast labels yourself.

Load

from torch_molecule.datasets import load_dataset
data = load_dataset("ppbr_az")

from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-ppbr_az", "000_ppbr_az")

Known issues

• TDC is a processed distribution of original studies. Preserve source-specific endpoint definitions and transforms; a matching molecule in another dataset does not imply the same measurement.
• Historical TDC documentation reports 1797 human compounds. The current source file ID 6413140 contains 2828 records, of which 1614 are Homo sapiens; this acquired version preserves all 1614 human records without deduplication.
• Raw source contains multiple species. The task table is restricted to Homo sapiens, matching the official TDC ADME loader; all species remain in the original .tab artifact.

License

Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://tdcommons.ai/single_pred_tasks/adme/) for its terms before reuse.

Citation

Cite the original study and data source:

• [1] AstraZeneca. Experimental in vitro Dmpk and physicochemical data on a set of publicly disclosed compounds (2016)
• Huang et al. Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development (NeurIPS 2021)
• TDC ppbr_az task, original study references and recommended evaluation