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Accurate prediction of chemical shifts for aqueous protein structure on “Real World” data

Here we report a new machine learning algorithm for protein chemical shift prediction that outperforms existing chemical shift calculators on realistic data that is not heavily curated, nor eliminates test predictions ad hoc. Our UCBShift predictor implements two modules: a transfer prediction modul...

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Detalles Bibliográficos
Autores principales:	Li, Jie, Bennett, Kochise C., Liu, Yuchen, Martin, Michael V., Head-Gordon, Teresa
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2020
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8152569/ https://www.ncbi.nlm.nih.gov/pubmed/34122823 http://dx.doi.org/10.1039/c9sc06561j

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