By Sean Colby This guide walks through setting up an AMD GPU workstation to run openadmet-models, the open-source ADMET property prediction platform. It covers OS installation, AMD ROCm driver setup (including Secure Boot compatibility), and the full openadmet-models environment. We include dual-boot instructions since practitioners with a consumer AMD GPU
Today is launch day for the PXR induction challenge! Below you will find more information about the challenge, following up on our announcement blog post. We will attempt to answer the questions we have received so far and provide more general information about challenge operations, rules, and infrastructure. Activity Dataset
Maria Castellanos Hugo MacDermott-Opeskin It’s been more than a month since the OpenADMET-ExpansionRx challenge wrapped up, but the conversation is just getting started. Launched on October 27, 2025, the challenge saw hundreds of participants pushing the boundaries of ADMET endpoint prediction. Seeing this level of engagement, we are more
Introduction OpenADMET facilitates blind challenges to bridge the gap between computational modeling and experimental reality in drug discovery. By providing high-quality, blinded datasets, these challenges offer a transparent benchmark for evaluating the predictive power of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) models. We are excited to present our next
By Cynthia Xu, Hugo MacDermott-Opeskin, Katherine Bang, Rada Savic, Pat Walters “Is life worth living? It depends on the liver.” - William James, American philosopher Introduction As the primary site of drug metabolism, the liver is a key determinant of a compound's pharmacokinetics (PK). Rates of hepatic metabolism
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 to everyone who participated and made this incredible learning experience possible for the ML and ADMET communities. After releasing the final leaderboard in our previous blogpost.
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. At OpenADMET we aim to address the unpredictable nature of these properties through open science, generating high-quality experimental data and building robust predictive models of ADMET
Authors: Devany West, Ph. D., Software Scientist, and Cynthia Xu, Research Software Engineer OpenADMET’s mission is to develop ADMET models for drug discovery Drug discovery is a risky venture: it is estimated that nearly 30% of all drug candidates fail due to safety concerns, and as many as 20%
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 we address the unpredictable nature of these properties through open science, generating experimental data and building predictive models of ADMET properties. A key component of
Or, how do you know what you don't know? Author: Sean Colby, Data Scientist, OpenADMET Introduction At OpenADMET, we are chartered with providing data and models in support of screening molecules against anti-targets and other adverse ADMET (absorbtion, distribution, metabolism, excretion, toxicity) properties. As a motivating example, we
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. At OpenADMET we address the unpredictable nature of these properties through open science, generating experimental data and building predictive models of ADMET properties. A key