openadmet/pxr-challenge-train-test
PXR Challenge Train/Test Dataset A high-quality experimental dataset for predicting human Pregnane-X Receptor (PXR) induction, comprising over 11,000 compounds screened using a high-fidelity in-house assay. This is the largest publicly available PXR activity dataset, released as part of the OpenADMET PXR Induction Blind Challenge. Blog post: Announcing the Next OpenADMET Blind Challenge: Predicting PXR Induction Challenge Space: openadmet/pxr-challenge Challenge period: April 1… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/pxr-challenge-train-test.
Correct SMILES for 10 compounds in semi-pure TRAIN CSV (regiochemical enumeration errors, isomeric corrections, no activity values changed)
Update CHANGELOG: SMILES correction for 10 semi-pure compounds
Fix license: apache-2.0 -> cc-by-4.0 to match dataset licensing convention
Upload pxr-challenge_structure_TEST_identifiers.parquet
add phase 2 unblinded activity
clean up
rename
add structure dataset
Update README.md
Update README.md
Upload pxr-challenge_96-compound-uscale-semi-pure_TRAIN.csv
Update README.md with phase_1_unblinded information
Upload pxr-challenge_TEST_PHASE_1_UNBLINDED.csv
Update README.md
Update README.md
Update README.md
Update README.md
Upload pxr-challenge_htchem-libraries_TRAIN.csv
fix OADMET-0001228 stereochemistry
Re-add ID cols
Roll back to dataset without ID cols
Match column names to other files
Add ID cols to structure test set
Upload pxr-challenge_structure_TEST_BLINDED.csv
Update README.md
update training set for removed compounds and fixed CIs
Stage data for blind challenge