The use of automation for chemical research and reaction discovery has seen significant advances in recent years, but there are still problems that need to be solved. Ella M. Gale and Derek J. Durand discuss limitations in the field and how researchers are working to address these issues.
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21 August 2020
A Correction to this paper has been published: https://doi.org/10.1038/s41557-020-0545-x
References
Segler, M., Preuss, M. & Waller, M. Nature 555, 604–610 (2018).
Wang, L. Chemical and Engineering News https://cen.acs.org/articles/95/i25/ChemPlanner-integrate-SciFindern.html (2017).
Rosales, A. R. et al. Nat. Catal. 2, 41–45 (2019).
Lai, A., Clifton, J., Diaconescu, P. L. & Fey, N. Chem. Commun. 55, 7021–7204 (2019).
Spicer, R. L. et al. J. Am. Chem. Soc. 142, 2134–2139 (2020).
Grethe, G., Blanke, G., Kraut, H. & Goodman, J. M. J. Cheminform. 10, 22 (2018).
Press, L. S., Press, J. B. & Taylor, K. T. Graphical Representation Standards for Chemical Reactions (IUPAC Recommendations, 2019).
GitHub https://github.com/PistoiaAlliance/UDM (2020).
GitHub https://github.com/rsc-ontologies/rxno (2019).
Bitbucket https://bitbucket.org/rscapplications/chemlistem/src/master/ (2020).
Kanza, S. & Frey, J. G. Expert Opin. Drug Discov. 14, 433–444 (2019).
Steiner, S. et al. Science 363, eaav2211 (2019).
Warr, W., Kanza, S., Frey, J. G. & Whitby, R. J. (eds) AI3SD, Dial-a-Molecule & Directed Assembly: AI for reaction outcome and synthetic route prediction conference report 2020 (University of Southampton, 2020)..
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Gale, E.M., Durand, D.J. Improving reaction prediction. Nat. Chem. 12, 509–510 (2020). https://doi.org/10.1038/s41557-020-0478-4
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DOI: https://doi.org/10.1038/s41557-020-0478-4
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