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An autonomous organic reaction search engine for chemical reactivity

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

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Vincenza Dragone

Victor Sans

Alon B. Henson

Jaroslaw M. Granda

Leroy Cronin


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.


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.

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
Keywords Automation, Computational science, Synthetic chemistry methodology, Scientific data
Public URL
Publisher URL
Contract Date Jul 14, 2017


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