Digitization and validation of a chemical synthesis literature database in the ChemPU

Rohrbach, S. et al. (2022) Digitization and validation of a chemical synthesis literature database in the ChemPU. Science, 377(6602), pp. 172-180. (doi: 10.1126/science.abo0058)

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Despite huge potential, automation of synthetic chemistry has only made incremental progress over the past few decades. We present an automatically executable chemical reaction database of 100 molecules representative of the range of reactions found in contemporary organic synthesis. These reactions include transition metal–catalyzed coupling reactions, heterocycle formations, functional group interconversions, and multicomponent reactions. The chemical reaction codes or χDLs for the reactions have been stored in a database for version control, validation, collaboration, and data mining. Of these syntheses, more than 50 entries from the database have been downloaded and robotically run in seven modular chemputers with yields and purities comparable to those achieved by an expert chemist. We also demonstrate the automatic purification of a range of compounds using a chromatography module seamlessly coupled to the platform and programmed with the same language.

Item Type:Articles
Glasgow Author(s) Enlighten ID:Keenan, Mr Graham and Chisholm, Dr Greig and Leonov, Mr Artem and Trushina, Mrs Ekaterina and Siauciulis, Mr Mindaugas and Saleeb, Dr Michael and Pirvan, Mr Petrisor-Alin and Rohrbach, Mr Simon and Hammer, Mr Alexander and Khan, Dr Aamir and Mehr, Dr Hessam and Cronin, Professor Lee
Authors: Rohrbach, S., Šiaučiulis, M., Chisholm, G., Pirvan, P.-A., Saleeb, M., Mehr, S. H. M., Trushina, E., Leonov, A. I., Keenan, G., Khan, A., Hammer, A., and Cronin, L.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Science
Publisher:American Association for the Advancement of Science
ISSN (Online):1095-9203
Published Online:07 July 2022
Copyright Holders:Copyright © 2022 The Authors
First Published:First published in Science 377(6602): 172-180
Publisher Policy:Reproduced in accordance with the publisher copyright policy
Data DOI:10.5281/zenodo.6534009

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