An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification
Abstract Assigning or proposing a catalysing enzyme given a chemical or biochemical reaction is of great interest to life sciences and chemistry alike. The exploration and design of metabolic pathways and the challenge of finding more sustainable enzyme-catalysed alternatives to traditional organic...
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| Format: | Article |
| Language: | English |
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BMC
2023-11-01
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| Series: | Journal of Cheminformatics |
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| Online Access: | https://doi.org/10.1186/s13321-023-00784-y |