Cofolding? I hardly know her! - Cofolding Methods on ADMET Targets

Cofolding? I hardly know her! - Cofolding Methods on ADMET Targets

Part 1: Structure Prediction

Woah, we’re halfway there…

Living on a prayer (and half a test set): Unblinding the data, freezing the board, and stepping into Phase 2. By Jon Swain, Maria Castellanos,

Navigating PXR Chemical Space with High-Throughput Chemistry and Standard-Free Quantification

Model, take the wheel: active learning with pEC50 data

Peak Performance or Just Noise?

Statistical Comparison of Blind Challenge Entries by Jon Swain Benchmarks have become ubiquitous in machine learning, from the MNIST (Modified National Institute of Standards and

Pregnane X Receptor PDB Structure Rerefinement

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

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.

Predicting PXR Induction - We have liftoff

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

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.

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.

A Hot, Fresh, & New Clearance Model

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

Building the OpenADMET Data Engine

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

Lessons Learned from the OpenADMET - ExpansionRx Blind Challenge

Maria Castellanos Hugo MacDermott-Opeskin Jon Ainsley Pat Walters The ExpansionRx challenge, launched on October 27, 2025, closed two weeks ago! We are extremely grateful

The OpenADMET - ExpansionRx Blind Challenge has Come to an End

Maria Castellanos Hugo MacDermott-Opeskin Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties can make or break the preclinical and clinical development of small molecules.

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.

OpenADMET - ExpansionRx Blind Challenge

Intermediate leaderboard release Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties can make or break the preclinical and clinical development of small molecules. At OpenADMET

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.

Announcement 2: ExpansionRx - OpenADMET Blind Challenge

Additional details on the coming challenge Absorption, Distribution, Metabolism, Excretion and Toxicity–ADMET–properties can make or break preclinical and clinical development of small molecules.

Announcement 1: ExpansionRx-OpenADMET Blind Challenge

Small molecules continue to be the bricks and mortar of drug discovery globally, accounting for ~75% of FDA approvals over the last decade. Oral bioavailability,

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

What is OpenADMET?

Small molecule therapies have always been and continue to be the dominant way we treat diseases worldwide. Small molecules have unique advantages such as cost,