An autonomous organic reaction search engine for chemical reactivity
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 rea...
| Main Authors: | , , , , |
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| Format: | Article |
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Nature Publishing Group
2017
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| Online Access: | https://eprints.nottingham.ac.uk/44197/ |
| _version_ | 1848796860525838336 |
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| author | Dragone, Vincenza Sans, Victor Henson, Alon B. Granda, Jaroslaw M. Cronin, Leroy |
| author_facet | Dragone, Vincenza Sans, Victor Henson, Alon B. Granda, Jaroslaw M. Cronin, Leroy |
| author_sort | Dragone, Vincenza |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:54:42Z |
| format | Article |
| id | nottingham-44197 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:54:42Z |
| publishDate | 2017 |
| publisher | Nature Publishing Group |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-441972020-05-04T18:49:14Z https://eprints.nottingham.ac.uk/44197/ An autonomous organic reaction search engine for chemical reactivity Dragone, Vincenza Sans, Victor Henson, Alon B. Granda, Jaroslaw M. Cronin, Leroy 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. Nature Publishing Group 2017-06-09 Article PeerReviewed Dragone, Vincenza, Sans, Victor, Henson, Alon B., Granda, Jaroslaw M. and Cronin, Leroy (2017) An autonomous organic reaction search engine for chemical reactivity. Nature Communications, 8 . p. 15733. ISSN 2041-1723 Automation Computational science Synthetic chemistry methodology Scientific data http://www.nature.com/articles/ncomms15733 doi:10.1038/ncomms15733 doi:10.1038/ncomms15733 |
| spellingShingle | Automation Computational science Synthetic chemistry methodology Scientific data Dragone, Vincenza Sans, Victor Henson, Alon B. Granda, Jaroslaw M. Cronin, Leroy An autonomous organic reaction search engine for chemical reactivity |
| title | An autonomous organic reaction search engine for chemical reactivity |
| title_full | An autonomous organic reaction search engine for chemical reactivity |
| title_fullStr | An autonomous organic reaction search engine for chemical reactivity |
| title_full_unstemmed | An autonomous organic reaction search engine for chemical reactivity |
| title_short | An autonomous organic reaction search engine for chemical reactivity |
| title_sort | autonomous organic reaction search engine for chemical reactivity |
| topic | Automation Computational science Synthetic chemistry methodology Scientific data |
| url | https://eprints.nottingham.ac.uk/44197/ https://eprints.nottingham.ac.uk/44197/ https://eprints.nottingham.ac.uk/44197/ |