39,000 previously proprietary high-throughput experimentation (HTE) reactions include alkylations, carbonylations, hydrogenations, amide couplings, and cross-coupling reactions catalysed by Pd, Rh, Ni and Cu have been added to the Open Reaction Database (ORD), many thanks to Emma King-Smith DOI.
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.
You can check out the data in the ORD online browser from https://open-reaction-database.org/search?dataset_ids=ord_dataset-d92976309c3a48a3a64a4cf5e7048086.
All data and code is available on GitHub.
https://github.com/open-reaction-database
