Multi-instance learning of graph neural networks for aqueous pKa prediction.

Xiong, Jiacheng; Li, Zhaojun; Wang, Guangchao; Fu, Zunyun; Zhong, Feisheng; Xu, Tingyang; Liu, Xiaomeng; Huang, Ziming; Liu, Xiaohong; Chen, Kaixian; Jiang, Hualiang; Zheng, Mingyue

Xiong, Jiacheng; Li, Zhaojun; Wang, Guangchao; Fu, Zunyun; Zhong, Feisheng; Xu, Tingyang; Liu, Xiaomeng; Huang, Ziming; Liu, Xiaohong; Chen, Kaixian; Jiang, Hualiang; Zheng, Mingyue.

Afiliação

Xiong J; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Li Z; College of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
Wang G; Development Department, Suzhou Alphama Biotechnology Co., Ltd, Suzhou City 215000, China.
Fu Z; College of Computer and Information Engineering, Dezhou University, Dezhou City 253023, China.
Zhong F; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Xu T; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Liu X; College of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
Huang Z; Tencent AI Lab, Tencent, Shenzhen 518057, China.
Liu X; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Chen K; College of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
Jiang H; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Zheng M; College of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.

Bioinformatics ; 38(3): 792-798, 2022 01 12.

Article em En | MEDLINE | ID: mdl-34643666

Assuntos

Redes Neurais de Computação; Água; Água/química

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Água / Redes Neurais de Computação Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Bioinformatics Assunto da revista: INFORMATICA MEDICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: China

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