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Multi-instance learning of graph neural networks for aqueous pK(a) prediction

MOTIVATION: The acid dissociation constant (pK(a)) is a critical parameter to reflect the ionization ability of chemical compounds and is widely applied in a variety of industries. However, the experimental determination of pK(a) is intricate and time-consuming, especially for the exact determinatio...

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Detalles Bibliográficos
Autores principales:	Xiong, Jiacheng, Li, Zhaojun, Wang, Guangchao, Fu, Zunyun, Zhong, Feisheng, Xu, Tingyang, Liu, Xiaomeng, Huang, Ziming, Liu, Xiaohong, Chen, Kaixian, Jiang, Hualiang, Zheng, Mingyue
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Oxford University Press 2021
Materias:	Original Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8756178/ https://www.ncbi.nlm.nih.gov/pubmed/34643666 http://dx.doi.org/10.1093/bioinformatics/btab714

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