Dragone, V., Sans, V., Henson, A. B. , Granda, J. M. and Cronin, L. (2017) An autonomous organic reaction search engine for chemical reactivity. Nature Communications, 8, 15733. (doi: 10.1038/ncomms15733) (PMID:28598440) (PMCID:PMC5472751)
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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.
Item Type: | Articles |
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Additional Information: | J.M.G. acknowledge financial support from the Polish Ministry of Science and Higher Education Grant No. 1295/MOB/IV/2015/0. |
Status: | Published |
Refereed: | Yes |
Glasgow Author(s) Enlighten ID: | Henson, Dr Alon and Granda, Dr Jaroslaw and Cronin, Professor Lee and Sans Sangorrin, Dr Victor |
Authors: | Dragone, V., Sans, V., Henson, A. B., Granda, J. M., and Cronin, L. |
College/School: | College of Science and Engineering > School of Chemistry |
Journal Name: | Nature Communications |
Publisher: | Nature Research |
ISSN: | 2041-1723 |
ISSN (Online): | 2041-1723 |
Copyright Holders: | Copyright © 2017 The Authors |
First Published: | First published in Nature Communications 8:15733 |
Publisher Policy: | Reproduced under a Creative Commons License |
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