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High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis

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Title: High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis
Authors: Greenaway, R
Santolini, V
Bennison, MJ
Alston, BM
Pugh, CJ
Little, MA
Miklitz, M
Eden-Rumps, EGB
Clowes, R
Shakil, A
Cuthbertson, HJ
Armstrong, H
Briggs, ME
Jelfs, KE
Cooper, A
Item Type: Journal Article
Abstract: Supramolecular synthesis is a powerful strategy for assembling complex molecules, but to do this by targeted design is challenging. This is because multicomponent assembly reactions have the potential to form a wide variety of products. High-throughput screening can explore a broad synthetic space, but this is inefficient and inelegant when applied blindly. Here we fuse computation with robotic synthesis to create a hybrid discovery workflow for discovering new organic cage molecules, and by extension, other supramolecular systems. A total of 78 precursor combinations were investigated by computation and experiment, leading to 33 cages that were formed cleanly in one-pot syntheses. Comparison of calculations with experimental outcomes across this broad library shows that computation has the power to focus experiments, for example by identifying linkers that are less likely to be reliable for cage formation. Screening also led to the unplanned discovery of a new cage topology—doubly bridged, triply interlocked cage catenanes.
Issue Date: 20-Jul-2018
Date of Acceptance: 21-Jun-2018
URI: http://hdl.handle.net/10044/1/61694
DOI: 10.1038/s41467-018-05271-9
ISSN: 2041-1723
Publisher: Nature Publishing Group
Start Page: 1
End Page: 11
Journal / Book Title: Nature Communications
Volume: 9
Copyright Statement: © The Author(s) 2018. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article ’ s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article ’ s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/ licenses/by/4.0/
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
The Royal Society
Engineering & Physical Science Research Council (E
Funder's Grant Number: EP/P005543/1
UF120469
EP/N004884/1
Keywords: Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
DESIGN
MOLECULES
LANDSCAPES
SEPARATION
FRAMEWORKS
CHEMISTRY
POLYHEDRA
POROSITY
Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
MOLECULES
DESIGN
FRAMEWORKS
POLYHEDRA
POROSITY
SEPARATION
LANDSCAPES
CHEMISTRY
CRYSTALS
LIQUIDS
Publication Status: Published
Article Number: ARTN 2849
Online Publication Date: 2018-07-20
Appears in Collections:Chemistry
Faculty of Natural Sciences