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An autonomous organic reaction search engine for chemical reactivity

Author

Listed:
  • Vincenza Dragone

    (WestCHEM, School of Chemistry, University of Glasgow)

  • Victor Sans

    (WestCHEM, School of Chemistry, University of Glasgow)

  • Alon B. Henson

    (WestCHEM, School of Chemistry, University of Glasgow)

  • Jaroslaw M. Granda

    (WestCHEM, School of Chemistry, University of Glasgow)

  • Leroy Cronin

    (WestCHEM, School of Chemistry, University of Glasgow)

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.

Suggested Citation

  • Vincenza Dragone & Victor Sans & Alon B. Henson & Jaroslaw M. Granda & Leroy Cronin, 2017. "An autonomous organic reaction search engine for chemical reactivity," Nature Communications, Nature, vol. 8(1), pages 1-8, August.
    • Handle: RePEc:nat:natcom:v:8:y:2017:i:1:d:10.1038_ncomms15733
    DOI: 10.1038/ncomms15733
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    Cited by:

    1. Loïc M Roch & Florian Häse & Christoph Kreisbeck & Teresa Tamayo-Mendoza & Lars P E Yunker & Jason E Hein & Alán Aspuru-Guzik, 2020. "ChemOS: An orchestration software to democratize autonomous discovery," PLOS ONE, Public Library of Science, vol. 15(4), pages 1-18, April.

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