The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.

Since our initial meeting in October 2019, the database has grown to include more than 2M reactions (including a large dataset of reactions extracted from USPTO sources) and received contributions from academic and industrial users, both from published and unpublished work. Some of our current efforts include:

• Improving user interfaces and providing support to contributors on GitHub and via email.
• Working with companies to incorporate the ORD schema into their reaction informatics infrastructure, including the development of "translators" between the ORD schema and electronic lab notebooks (ELNs).
• Engaging with journals and other stakeholders to drive adoption of the ORD schema as a FAIR data structure for sharing reaction data across academia, government, and industry.

Please reach out to help@open-reaction-database.org for help preparing a contribution or to discuss using the ORD in your company or lab.

Journal Articles

• Kearnes SM, Maser MR, Wleklinski M, Kast A, Doyle AG, Dreher SD, Hawkins JM, Jensen KF, Coley CW. The Open Reaction Database. J Am Chem Soc 2021, 143(45), 18820-18826. (JACS)
• Mercado R, Kearnes SM, Coley C. Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data. J Chem Inf Model 2023, 63(14), 4253-4265. (JCIM)

News

• A new database for machine-learning research (C&EN, 22 November 2021)
• Yield-predicting AI needs chemists to stop ignoring failed experiments (Chemistry World, 12 May 2022)
• Chemists debate machine learning's future in synthesis planning and ask for open data (C&EN, 18 May 2022)
• For chemists, the AI revolution has yet to happen (Nature, 17 May 2023)

Governing Committee

Advisory Board

We gratefully acknowledge support from:

• Google
• Relay Therapeutics
• Schmidt Futures
• University of Notre Dame