An autonomous organic reaction search engine for chemical reactivity

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
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 Leroy 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 Publishing Group
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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Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
503291Molecular-Metal-Oxide-nanoelectronicS (M-MOS): Achieving the Molecular LimitLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/H024107/1CHEM - CHEMISTRY
562821Innovative Manufacturing Research Centre for Continuous Manufacturing and Crystallisation (CMAC)Leroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/I033459/1CHEM - CHEMISTRY
577391Programmable Molecular Metal Oxides (PMMOs) - From Fundamentals to ApplicationLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/J015156/1CHEM - CHEMISTRY
605821The Multi-Corder: Poly-Sensor TechnologyDavid CummingEngineering and Physical Sciences Research Council (EPSRC)EP/K021966/1ENG - ENGINEERING ELECTRONICS & NANO ENG
633821A Digital DNA Nano Writer (DNA NanoFab)Leroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/L015668/1CHEM - CHEMISTRY
646611Programmable 'Digital' Synthesis for Discovery and Scale-up of Molecules, Clusters and NanomaterialsLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/L023652/1CHEM - CHEMISTRY
561223Plug'n Play Photosynthetic for Rubisco Independent FuelsLeroy CroninBiotechnology and Biological Sciences Research Council (BBSRC)BB/M011267/1CHEM - CHEMISTRY
571901International Collaboration in Chemistry - Modular microtubular architectures for photo-driven water splittingLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/J00135X/1CHEM - CHEMISTRY
685741SMARTPOM: Artificial-Intelligence Driven Discovery and Synthesis of Polyoxometalate ClustersLeroy CroninEuropean Research Council (ERC)670467CHEM - CHEMISTRY