Blind Challenges
Intermediate leaderboard release Authors: Maria Castellanos, Hugo MacDermott-Opeskin DOI: 10.5281/zenodo.21784394. 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
Models
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.
Blind Challenges
Authors: Hugo MacDermott-Opeskin, Maria Castellanos DOI: 10.5281/zenodo.21784247 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
Blind Challenges
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 over the last decade. Oral bioavailability, easily tunable properties, modulation of a wide range of mechanisms, and ease of manufacturing
General
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 science initiative that combines high-throughput experimentation, computation, and structural biology to enhance the understanding and prediction of absorption, distribution, metabolism,
General
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 worldwide. Small molecules have unique advantages such as cost, scalability, convenience, the ability to get into every organ/cell