An autonomous organic reaction search engine for chemical reactivity

Dragone, Vincenza; Sans, Victor; Henson, Alon B.; Granda, Jaroslaw M.; Cronin, Leroy

Abstract

The exploration of chemical space for new reactivity, reactions and molecules is limited by the need for separate work-up-separation steps searching for molecules rather than reactivity. Herein we present a system that can autonomously evaluate chemical reactivity within a network of 64 possible reaction combinations and aims for new reactivity, rather than a predefined set of targets. The robotic system combines chemical handling, in-line spectroscopy and real-time feedback and analysis with an algorithm that is able to distinguish and select the most reactive pathways, generating a reaction selection index (RSI) without need for separate work-up or purification steps. This allows the automatic navigation of a chemical network, leading to previously unreported molecules while needing only to do a fraction of the total possible reactions without any prior knowledge of the chemistry. We show the RSI correlates with reactivity and is able to search chemical space using the most reactive pathways.

Citation

Dragone, V., Sans, V., Henson, A. B., Granda, J. M., & Cronin, L. (2017). An autonomous organic reaction search engine for chemical reactivity. Nature Communications, 8, Article 15733. https://doi.org/10.1038/ncomms15733

• Journal Article Type: Article
• Acceptance Date: Apr 22, 2017
• Online Publication Date: Jun 9, 2017
• Publication Date: Jun 9, 2017
• Deposit Date: Jul 14, 2017
• Publicly Available Date: Jul 14, 2017
• Journal: Nature Communications
• Electronic ISSN: 2041-1723
• Publisher: Nature Publishing Group
• Peer Reviewed: Peer Reviewed
• Volume: 8
• Article Number: 15733
• DOI: https://doi.org/10.1038/ncomms15733
• Keywords: Automation, Computational science, Synthetic chemistry methodology, Scientific data
• Public URL: https://nottingham-repository.worktribe.com/output/864936
• Publisher URL: http://www.nature.com/articles/ncomms15733
• Contract Date: Jul 14, 2017