OpenADMET
Published July 27, 2026 | Version v1
Dataset Open

OpenADMET PXR blind challenge data

Description

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 – July 1, 2026

Produced by: OpenADMET

CHANGELOG

  • Updated 2026-07-03 Added phase 2 unblinded labels for the default test set subset in phase_2_unblinded config.
  • Updated 2026-05-27 Added phase 1 unblinded labels for the default test set subset in phase_1_unblinded config.
  • Updated 2026-05-27 Additional crude data added, see here for more detail.
  • Updated 2026-04-09 dropping some compounds, fixing minor confidence interval issues and improving naming join. See here for more details.

Dataset contents

Config Split Description
default train Primary assay training set (pEC50, Emax)
default test 513-compound blinded test set
counter_assay train PXR-null counter-assay training data
structure test 184 molecules with X-ray crystal structures
single_concentration train Single-concentration screening data (log2 fold change)
crudes_htchem train Direct to biology assays of crudes (see our blog post here)
phase_1_unblinded test Phase 1 unblinded subset of the primary blinded test set with assay labels
phase_2_unblinded test Phase 2 unblinded subset of the primary blinded test set with assay labels

Files

pxr-challenge_96-compound-uscale-semi-pure_TRAIN.csv

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Additional details

Related works

Is identical to
Dataset: 10.57967/hf/9731 (DOI)