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...

وصف كامل

التفاصيل البيبلوغرافية
الحاوية / القاعدة:	Journal of Cheminformatics
المؤلف الرئيسي:	Daniel Probst
التنسيق:	مقال
اللغة:	الإنجليزية
منشور في:	BMC 2023-11-01
الموضوعات:	Machine learning Enzymatic reactions Explainable machine learning Cheminformatics
الوصول للمادة أونلاين:	https://doi.org/10.1186/s13321-023-00784-y

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