Automatic generation of 3D-printed reactionware for chemical synthesis digitization using ChemSCAD

Hou, W., Bubliauskas, A., Kitson, P. J., Francoia, J.-P., Powell-Davies, H., Parrilla Gutierrez, J. M. , Frei, P., Manzano, J. S. and Cronin, L. (2021) Automatic generation of 3D-printed reactionware for chemical synthesis digitization using ChemSCAD. ACS Central Science, 7(2), pp. 212-218. (doi: 10.1021/acscentsci.0c01354) (PMCID:PMC7908023)

Abstract

We describe a system, ChemSCAD, for the creation of digital reactors based on the chemical operations, physical parameters, and synthetic sequence to produce a given target compound, to show that the system can translate the gram-scale batch synthesis of the antiviral compound Ribavirin (yield 43% over three steps), the narcolepsy drug Modafinil (yield 60% over three steps), and both batch and flow instances of the synthesis of the anticancer agent Lomustine (batch yield 65% over two steps) in purities greater than or equal to 96%. The syntheses of compounds developed using the ChemSCAD system, including reactor designs and analytical data, can be stored in a database repository, with the information necessary to critically evaluate and improve upon reactionware syntheses being easily shared and versioned.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Francoia, Dr Jean-Patrick and Manzano, Dr Sebastian and Kitson, Dr Philip and Powell-Davies, Henry and Bubliauskas, Mr Andrius and Frei, Mr Przemyslaw and Hou, Dr Wenduan and Cronin, Professor Lee and Parrilla Gutierrez, Dr Juanma
• Authors: Hou, W., Bubliauskas, A., Kitson, P. J., Francoia, J.-P., Powell-Davies, H., Parrilla Gutierrez, J. M., Frei, P., Manzano, J. S., and Cronin, L.
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: ACS Central Science
• Publisher: American Chemical Society
• ISSN: 2374-7951
• ISSN (Online): 2374-7951
• Published Online: 11 January 2021
• Copyright Holders: Copyright © 2021 American Chemical Society
• First Published: First published in ACS Central Science 7(2): 212-218
• Publisher Policy: Reproduced under a Creative Commons License

Project Code	Award No	Project Name	Principal Investigator	Funder's Name	Funder Ref	Lead Dept
190796		Programmable 'Digital' Synthesis for Discovery and Scale-up of Molecules, Clusters and Nanomaterials	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/L023652/1	Chemistry
301241		Ultra-Reduced Polyoxometalates as Electron-Coupled-Proton-Systems for Energy Storage	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/R020914/1	Chemistry
304037		EPSRC International Centre-to-Centre Cronin	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/S030603/1	Chemistry
300591		Programmable Molecular Metal Oxides (PMMOs) - From Fundamentals to Application	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/R01308X/1	Chemistry
302667		3DSynth: Design and fabrication of cartridges for digital chemical synthesis	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/S017046/1	Chemistry
303747		Digital-Chemical-Robotics for Translation of Code to Molecules and Complex Chemical Systems	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/S019472/1	Chemistry
172151		SMARTPOM: Artificial-Intelligence Driven Discovery and Synthesis of Polyoxometalate Clusters	Leroy Cronin	European Research Council (ERC)	670467	Chemistry
302959		Microbial deployment of new-to-nature chemistries for refactoring the barriers between living and non-living matter	Leroy Cronin	European Commission (EC)	766975	Chemistry
173546		A molecular complexity approach to identifying bio-signatures, shadow-life, and new life forms	Leroy Cronin	John Templeton Foundation (TEMPLFOU)	60625	Chemistry
300851		Programmable Multiplexed Droplets and Arrays Containing Reaction Networks	Leroy Cronin	Defense Advanced Research Projects Agency (DARPA)	W911NF-18-2-0036	Chemistry