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Transformers for future medicinal chemists

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Chemical reactions can be grouped into classes, but determining what class a specific reaction belongs to is not trivial on a large-scale. A new study demonstrates data-driven automatic classification of chemical reactions with methods borrowed from natural language processing.

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Fig. 1: An interactive reaction atlas visualizing clusters of the chemical reactions with the aim of making them more interpretable.

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Authors and Affiliations

  1. Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden

    Jonas Boström

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  1. Jonas Boström
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Correspondence to Jonas Boström.

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Boström, J. Transformers for future medicinal chemists. Nat Mach Intell 3, 102–103 (2021). https://doi.org/10.1038/s42256-021-00299-x

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