openadmet
cyp-challenge-train-test
CYP Challenge Train/Test Dataset
A high-quality experimental dataset for predicting inhibition of the major drug-metabolizing Cytochrome P450 enzymes (CYP1A2, CYP2C9, CYP2D6, CYP3A4), released as part of the OpenADMET CYP Inhibition Blind Challenge.
Blog post: Announcing OpenADMET’s CYP inhibition blind challenge
Challenge Space: OpenADMET CYP Inhibition Blind Challenge
Challenge period: August 17, 2026 - November 3, 2026
Produced by: OpenADMET
CHANGELOG
Updated… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/cyp-challenge-train-test.openadmet-expansionrx-challenge-data
OpenADMET-ExpansionRx Challenge FULL dataset
This is the full dataset used in the OpenADMET-ExpansionRx blind challenge, which finalized in January 19th, 2026.
Originally split in a train and blinded test set, we now release the full dataset, which contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases.
While optimising candidate molecules for their preclinical programs Expansion collected… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-data.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.openadmet-expansionrx-challenge-train-data
OpenADMET-ExpansionRx Challenge training dataset
This dataset contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases. While optimising candidate molecules for their preclinical programs Expansion collected a variety of ADMET data for off-targets and properties of interest in the traditional game of “whack-a-mole” familiar to all drug hunters. Now, they’ve made the bold and generous decision to… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-train-data.openadmet-expansionrx-challenge-test-data-blinded
OpenADMET-ExpansionRx Challenge blinded test dataset
This dataset contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases. While optimising candidate molecules for their preclinical programs Expansion collected a variety of ADMET data for off-targets and properties of interest in the traditional game of “whack-a-mole” familiar to all drug hunters. Now, they’ve made the bold and generous decision… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-test-data-blinded.Octant_CYP_inhibition_reactivity_blog_release
OpenADMET Octant CYP Inhibition & Reactivity
Data release from the OpenADMET consortium, generated by Octant Bio.
This dataset accompanies the blog post Building the OpenADMET Data Engine.
Source code, assay protocols, and raw TSV files are on GitHub.
Overview
Cytochrome P450 (CYP) enzymes drive the oxidative metabolism of most drugs and are a primary cause of drug-drug interactions (DDIs).
Despite their importance, public CYP datasets are sparse, noisy, and… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/Octant_CYP_inhibition_reactivity_blog_release.