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The concept of a chemputer[1] and chemputation[2] refers to the automation and digitization of chemical synthesis and discovery.[3]
The chemputer is a concept that establishes the field of digital chemistry as it describes the abstraction of a robotic platform capable of automating and standardizing the process of controlling chemical reactions and chemical synthesis.[4]
Chemputation is the universal code-enabled control of chemical reactions using a standard language and ontology. This involves the use of a standard hardware abstraction that can run the four unit operations of chemical synthesis:[5] 1) reaction; 2) work-up; 3) isolation; 4) purification. The goal of chemputation is to establish a universal code-driven system for the design and execution of chemical code for exploring chemical space, finding reactivity, new reactions, new molecules, and ensuring reproducible code for chemical synthesis. A key aspect is the development of the first programming language for chemistry. Key benefits for the implementation of the language include reliability, interoperability, collaboration, remove ambiguity, lower cost, increase safety, open up discovery, molecular customization, and publication of executable chemical code.
The chemputer could be programmed to perform a wide variety of chemical reactions, including solid-phase peptide synthesis, iterative cross-coupling, and accessing reactive, unstable diazirines. It is designed to perform these reactions in a single, unified system with high yields and purity. The development of universal and modular hardware that can be automated using one software system makes a wide variety of batch chemistry accessible. The chemputer has been used in the generation of chemical libraries, the exploration of chemical and process space, and the development of workflows for prospecting library formation. It has also been used in the synthesis of influential coordination complexes, demonstrating the automation of many of the workflows used for library generation.
The chemputer and chemputation has received a lot of media attention.[6][7][8][9][10][11][12]
References
Organic synthesis in a modular robotic system driven by a chemical programming language, S. Steiner, J. Wolf, S. Glatzel, A. Andreou, J. Granda, G. Keenan, T. Hinkley, G. Aragon-Camarasa, P. J. Kitson, D. Angelone, L. Cronin, Science, 2019, 363, 144-152.
Chemputation and the Standardization of Chemical Informatics, A. J. S. Hammer, A. I. Leonov, N. L. Bell, L. Cronin, JACS Au, 2021, 1, 1572-1587, https://pubs.acs.org/doi/full/10.1021/jacsau.1c00303.
Universal Chemical Synthesis and Discovery with ‘The Chemputer’, P. S. Gromski, J. Granda, L. Cronin, Trends Chem., 2020, 2, 4-12.
A universal system for digitization and automatic execution of the chemical synthesis literature, S. Hessam M. Mehr, M. Craven, A. Leonov, G. Keenan, L. Cronin, Science, 2020, 370, 101-108.
Digitization and validation of a chemical synthesis literature database in the ChemPU, S. Rohrbach, M. Siauciulis, G. Chisholm, P. -A. Privin, M. Saleeb, S. H. M. Mehr, E. Trushina, A. I. Leonov, G. Keenan, A. Khan, A. Hammer, L. Cronin, Science, 2022, 377, 172-180, DOI: 10.1126/science.abo0058.
Adams, Tim (July 21, 2012). "The 'chemputer' that could print out any drug". The Observer – via The Guardian.
Wood, Charlie (October 24, 2020). "Scientists make digital breakthrough in chemistry that could revolutionize the drug industry". CNBC.
"New 'chemputer' system may revolutionise drug production". www.thehindubusinessline.com. December 3, 2018.
Cronin2019-03-15T09:30:00+00:00, Lee. "What molecules should we make with a chemputer robot?". Chemistry World.
"Robotic organic synthesis to make reproducibility simple in chemistry". Chemistry World.
"Automated chemistry: The machines that can discover new drugs". New Scientist.
"Artificial intelligence: How AI could help discover new drugs billions of times faster – Lee Cronin | The Scotsman".
Hellenica World - Scientific Library
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