OpenBind is a pioneering initiative creating the world’s largest open-access dataset of drug–protein interactions – to accelerate the development of new treatments.
By combining cutting-edge science with open collaboration, OpenBind powers the next generation of machine learning tools for structure-based drug design, freely available to all.
Why it matters
Significantly increasing the number of public protein-ligand structures
Using automated chemistry and high throughput X-ray crystallography to significantly increase the number of publicly available protein-ligand structures over a period of 5 years.
Led by Global Experts
Bringing together a collaboration of pioneers in structural biology and AI including Diamond Light Source, the Universities of Oxford, Washington and Columbia plus the EMBL-EBI and OMSF.
Meet the teamBreakthroughs in disease treatment
Delivering a core dataset, including predicting molecular structures, designing new molecules and improving research workflows.
AI-ready data to reduce drug development time and cost
Combined with other new methods to reduce trial-and-error experimentation, guide better decision-making, and support more efficient exploration of chemical possibilities.
Announcements
September 30, 2026
Announcing the first OpenBind Blind Challenge: Zika virus NS2B-NS3 protease
OpenBind is launching a new blind challenge focused on predicting ligand binding poses for the Zika virus NS2B-NS3 protease.
August 21, 2026
Blog: OpenBind-0: Advancing Open Molecular Structure Prediction
Introducing OpenBind-0, a fully open molecular structure prediction model. This post presents the model, its performance, and new benchmark data that highlight both the promise and limitations of AI for drug discovery.
August 21, 2026
OpenBind releases its first predictive AI model
OpenBind has released its first open predictive AI model, trained on high-quality experimental protein–ligand data. Released alongside the project’s first public dataset, it provides a foundation for predicting molecular interactions and benchmarking structure-based AI methods for drug discovery.
August 18, 2026
OpenBind secures funding to accelerate global health impact
The OpenBind consortium has successfully secured funding from the Gates Foundation, marking a significant milestone in the initiative’s mission to transform drug discovery through artificial intelligence.
May 5, 2026
Blog: Affinity and Kinetics Data in the EV‑A71 2A OpenBind Release
In this post, we describe how this first OpenBind data package was generated – from target selection and experimental design through large-scale structure and affinity data production – highlighting the scale, complexity, and rigor behind the final dataset.
May 5, 2026
Blog: OpenBind’s first release: A structure–affinity dataset for structure-based AI
This post presents OpenBind’s first structure-affinity data release for the EV A71 2A protease, alongside reference benchmarks and how the community can use and evaluate them.
May 5, 2026
Blog: Inside OpenBind’s First Public Data Release: The Real Process Behind the Data Generation
This post outlines the experimental and structural biology work underpinning OpenBind’s first data release, from protein production and crystallography through to model building and refinement.
May 5, 2026
OpenBind’s First Data and Model Release Marks a Milestone for AI‑Enabled Drug Discovery
The UK‑led OpenBind initiative has reached a major milestone with the release of its first publicly available dataset and predictive AI model – a groundbreaking step toward accelerating the discovery of new medicines using artificial intelligence.
March 2, 2026
OpenBind: delivering the UK’s AI for Science ambitions
The UK Government’s AI for Science Strategy and the UKRI AI Research and Innovation Strategic Framework set out an ambitious national agenda to accelerate discovery, strengthen global scientific leadership and translate AI‑enabled research into real‑world impact. The inclusion of OpenBind within these strategies reflects its role as a foundational capability helping to deliver this vision.
July 18, 2025
UK and France ministers back AI drug discovery at Diamond
The UK’s Parliamentary Under-Secretary of State at the Department of Science, Innovation and Technology, Feryal Clark, visited Diamond to gain insights into the groundbreaking work planned by the OpenBind consortium. An ambitious initiative that aims to revolutionise drug discovery through artificial intelligence. Feryal Clark, Parliamentary Under-Secretary of State for Science, Innovation and Technology, visited Diamond Light Source to learn about OpenBind – an AI-driven initiative set to transform drug discovery.
June 10, 2025
Diamond will host a pioneering AI-driven drug discovery consortium
Diamond will be the base for OpenBind, an AI-driven drug discovery centre which will make the UK a world-leader in drug innovation and advancement.
