Blog

Deep dives on open ADMET data, blind-challenge results, and predictive modelling from the OpenADMET team.

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November 5, 2026 · Blind Challenges
Take Me Heme, Binding Modes: Wrapping up the CYP Inhibition Challenge

Let’s have those country roads take us to the finish line! After 2 months and more than 6,000 submissions, we finally have our winners.

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November 3, 2026
Analyzing CYP3A4 PDB structures

Looking at CYP3A4 X-ray structures from the PDB

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October 27, 2026
When Experiment and Computation Disagree: Lessons from pKa and logP

Neither a titration curve nor a prediction tells the whole story. With Octant and Schrödinger, we profiled 700+ molecules. Disagreement often pointed to tautomerism, reactive groups, or assay blind …

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October 16, 2026 · Blind Challenges
Fantastic Poses and Can We Even Find Them? - What we learned about PXR structure prediction in our recent challenge

Co-folding has taken over protein-ligand structure prediction, but can it find the right pose? Key learnings from PXR structure prediction in our recent blind challenge.

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October 14, 2026
OpenADMET Quarterly Newsletter Q3 2026

A progress update for our funders and community

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October 6, 2026
Escape from Flatland, CYP Edition

Revisiting Merck's conclusions with our data

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September 29, 2026
Practicing What We Preach: Why Open Science Needs Clear Rules

At OpenADMET, open science isn't just a buzzword for us. We're tearing down silos by sharing raw data, open-source models, and runnable code instead of static papers. Through blind challenges and …

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September 28, 2026
Tune In: What Fine-tuning OpenFold3 Taught Us

We set out to fine-tune OpenFold3 on PXR, a notoriously promiscuous target. Along the way we found that success does not come down to how much data you have, but on whether that data consistently …

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September 25, 2026 · Blind Challenges
Halfway Through the OpenADMET CYP Challenge

The Heme-coming last dance begins: Interim leaderboard release & announcing a new Structure Track

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September 24, 2026
New Funding - New Opportunities

OpenADMET is tackling the persistent data bottlenecks in predictive drug discovery. With major new backing, we are generating prospective ground-truth and structural data at scale. Together, we are …

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September 23, 2026
Are tabular foundation models all you need?

After the PXR blind challenge, we found that feeding a CheMeleon embedding and primary screen predictions into a tabular foundation model drove a top entry's accuracy. The combination cut our MAE from …

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September 21, 2026
Accelerating into Phase II: Mapping Drug Metabolism with ARPA-H

Author: Pat Walters DOI: 10.5281/zenodo.23176628 When we launched the OpenADMET initiative, we set out with an ambitious roadmap: to slash assay costs, generate large-scale prospective datasets, and …

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September 18, 2026
Putting the "T" in ADMET: Tackling Toxicity with New Funding

Author: Pat Walters DOI: 10.5281/zenodo.23176668 Small molecules remain one of the most practical tools for reaching patients in underserved regions. They can be formulated for ambient storage, …

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September 17, 2026
PXR structure–activity from a semi-pure screen

Ninety-six semi-pure compounds span six 12-analog series, ranked by potency and yield-corrected. Five co-crystallized PXR leads map SAR into the pocket via scaffold-aligned conformers. Inspect …

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September 16, 2026 · Blind Challenges
Open-sourcing our blind challenge platform

Announcing the open-source release of our production-ready blind challenge infrastructure template, enabling anyone to spin up a molecular prediction competition in an afternoon.

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September 15, 2026
Mapping Transporters and Blood-Brain Barrier Penetration with the OpenAI Foundation

Moving into the A and D of OpenADMET

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September 1, 2026
Applicability Domain: How to know when your model is actually relevant

Knowing where in chemical space your models will give reliable predictions is essential to getting actionable insights. But how do you figure out where your model is applicable?

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August 27, 2026 · Blind Challenges
Don’t Look Back in Error: What we learned predicting PXR induction (Part I)

Exploring the limits of ligand-based ML models in predicting PXR induction, based on key learnings from our recent blind challenge.

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August 25, 2026
Lowering Inhibitions, One CYP at a Time: Building the OpenADMET CYP Inhibition and TDI Dataset

Octant details their robust, reproducible, and scalable assays to map the inhibition of the most pharmacologically relevant cyotochrome P450 isoforms for >10k molecules across chemical space.

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August 24, 2026
Scaling Blind Challenges: A New Partnership with Radial and the Astera Institute

We are excited to announce that OpenADMET has received new grant funding from Radial, the life sciences division of the Astera Institute.

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August 17, 2026
OpenADMET’s CYP challenge is underway

The heme-coming ball has begun

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August 11, 2026
Do Our CYP Structural Alerts Actually Work?

Medicinal chemistry groups frequently rely on mental lists of structural alerts to predict CYP inhibition, yet these heuristics are rarely tested against real data. What happens when we evaluate these …

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August 4, 2026
Throwing Everything AND the Kitchen Sink at CheMeleon

We attempted to improve the CheMeleon foundation model. We were ultimately unsuccessful, but we learned valuable lessons about foundational training along the way.

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July 29, 2026
Announcing OpenADMET’s CYP inhibition blind challenge

Who will be the Heme-coming queen?

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July 21, 2026 · Models
Model, take the wheel! Part II: multi-fidelity, cost-aware active learning

We extend our previous active learning analysis to choose not just which compound to test, but which assay to run. Utilizing both primary screens and full dose-response measurements cuts the cost of …

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July 16, 2026 · News
OpenADMET Quarterly Newsletter Q2 2026

Our quarterly newsletter detailing our progress, goals and priorities.

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July 3, 2026 · Blind Challenges
It’s the End of the PXR Challenge as We Know It (and I feel fine)

Announcing the results of the PXR Blind Challenge — and the public release of the largest high-quality PXR induction dataset ever made available, with over 11,000 compounds.

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June 23, 2026 · Models
Not invited to the party? How to make proprietary ADMET insights more accessible

How do you train robust deep learning models when most of the high-quality data is proprietary? Discover how to enrich multitask ADMET predictions using a public proxy for proprietary learnings.

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June 2, 2026 · Models
Cofolding? I hardly know her! - Cofolding Methods on ADMET Targets

Part 1 of a series on cofolding methods for ADMET targets: using structure prediction to model protein–ligand complexes for key Avoidome anti-targets like PXR and CYP3A4.

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May 29, 2026 · Blind Challenges
Woah, we’re halfway there…

We're halfway through the PXR Blind Challenge: unblinding the first data, freezing the leaderboard, and stepping into Phase 2 — plus a look at the response so far and what's next.

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May 27, 2026 · Data
Navigating PXR Chemical Space with High-Throughput Chemistry and Standard-Free Quantification

With Octant, we use direct-to-biology high-throughput chemistry and standard-free quantification to explore PXR chemical space far beyond commercial libraries, part of OpenADMET's effort to map the …

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May 19, 2026 · Models
Model, take the wheel: active learning with pEC50 data

Synthesizing and assaying compounds is slow and costly. We explore whether active learning can use what a model already knows to guide which pEC50 data to acquire next.

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May 13, 2026 · Blind Challenges
Peak Performance or Just Noise?

Benchmarks are everywhere in ML — but when is a leaderboard gap real? Jon Swain on the statistics of comparing blind challenge entries and separating genuine performance from noise.

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May 5, 2026 · Data
Pregnane X Receptor PDB structure re-refinement

Improving 66 Pregnane X Receptor structures from the Protein Data Bank using modern refinement protocols to enhance ligand model quality.

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April 29, 2026 · Infrastructure
Running the OpenADMET stack on AMD GPUs with ROCm

A step-by-step guide to setting up a consumer AMD GPU workstation with ROCm to run the full openadmet-models stack, including dual-boot Linux setup.

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April 1, 2026 · Blind Challenges
Predicting PXR Induction - We have liftoff

Launch details for the PXR induction challenge, including the dataset, rules, and practical guidance for participants.

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March 26, 2026 · Blind Challenges
Lessons Learned from the OpenADMET-ExpansionRx Blind Challenge: Can We Trust Zero-Shot ADMET Predictions?

Lessons and reflections from the OpenADMET-ExpansionRx blind challenge — evaluating whether zero-shot ADMET predictions can be trusted in real drug discovery settings.

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March 17, 2026 · Blind Challenges
Announcing the next OpenADMET Blind Challenge: Predicting PXR Induction

An introduction to the next blind challenge and why blinded datasets remain important for realistic benchmarking.

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March 10, 2026 · Models
A Hot, Fresh, & New Clearance Model

A look at OpenADMET's clearance modeling work and the broader challenge of generalizing across chemical space.

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March 1, 2026 · Data
Building the OpenADMET Data Engine

A behind-the-scenes look at the infrastructure and strategy required to generate useful ADMET datasets at scale.

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February 4, 2026 · Blind Challenges
Lessons Learned from the OpenADMET - ExpansionRx Blind Challenge

Authors: Maria Castellanos, Hugo MacDermott-Opeskin, Jon Ainsley, Pat Walters DOI: 10.5281/zenodo.21784567 The ExpansionRx challenge, launched on October 27, 2025, closed two weeks ago! We are …

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January 27, 2026 · Blind Challenges
The OpenADMET - ExpansionRx Blind Challenge has Come to an End

Authors: Maria Castellanos, Hugo MacDermott-Opeskin DOI: 10.5281/zenodo.21784497 Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties can make or break the preclinical and …

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December 9, 2025 · Models
OpenADMET's Inaugural Model Release

OpenADMET's first public model release — predictive models for key ADMET properties, built on open data and designed for the drug discovery community.

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December 2, 2025 · Blind Challenges
OpenADMET - ExpansionRx Blind Challenge Intermediate Leaderboard

Intermediate leaderboard release Authors: Maria Castellanos, Hugo MacDermott-Opeskin DOI: 10.5281/zenodo.21784394. Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties can …

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November 11, 2025 · Models
Concerning Uncertainty

How do you know what you don't know? A deep dive into uncertainty quantification for ADMET predictions and why it matters for drug discovery decision-making.

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October 14, 2025 · Blind Challenges
Announcement 2: ExpansionRx - OpenADMET Blind Challenge

Authors: Hugo MacDermott-Opeskin, Maria Castellanos DOI: 10.5281/zenodo.21784247 Additional details on the coming challenge Absorption, Distribution, Metabolism, Excretion and …

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September 16, 2025 · Blind Challenges
Announcement 1: ExpansionRx-OpenADMET Blind Challenge

Authors: Hugo MacDermott-Opeskin, Maria Castellanos DOI:10.5281/zenodo.21784074 Small molecules continue to be the bricks and mortar of drug discovery globally, accounting for ~75% of FDA approvals …

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September 15, 2025 · General
Time For a New Adventure

Author: Pat Walters, Chief Scientist, OpenADMET Originally published on Practical Cheminformatics. Starting today, September 15, 2025, I will assume a new role as Chief Scientist at OpenADMET, an open …

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August 7, 2025 · General
What is OpenADMET?

Authors: James Fraser, Sriram Kosuri, John D. Chodera, Pat Walters DOI: 10.5281/zenodo.21783808 Small molecule therapies have always been and continue to be the dominant way we treat diseases …

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