Transfer learning with molecular graph convolutional networks for accurate modeling and representation of bioactivities of ligands targeting GPCRs without sufficient data.

Wu, Jiansheng; Lan, Chuangchuang; Mei, Zheming; Chen, Xiaohuyan; Zhu, Yanxiang; Hu, Haifeng; Diao, Yemin

Wu, Jiansheng; Lan, Chuangchuang; Mei, Zheming; Chen, Xiaohuyan; Zhu, Yanxiang; Hu, Haifeng; Diao, Yemin.

Afiliación

Wu J; School of Geographic and Biologic Information, Nanjing University of Posts and Telecommunications, Nanjing 210023, China; Smart Health Big Data Analysis and Location Services Engineering Lab of Jiangsu Province, Nanjing University of Posts and Telecommunications, Nanjing 210023, China. Electronic ad
Lan C; School of Geographic and Biologic Information, Nanjing University of Posts and Telecommunications, Nanjing 210023, China; Smart Health Big Data Analysis and Location Services Engineering Lab of Jiangsu Province, Nanjing University of Posts and Telecommunications, Nanjing 210023, China. Electronic ad
Mei Z; School of Pharmacology and Animal physiology, University of Toronto, Toronto M5S 1A4, Canada. Electronic address: zheming.mei@mail.utoronto.ca.
Chen X; School of Telecommunication and Information Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China. Electronic address: 1217012503@njupt.edu.cn.
Zhu Y; Verimake Research, Nanjing Qujike Info-tech Co., Ltd., Nanjing 210088, China. Electronic address: zhuyanxiang@verimake.com.
Hu H; School of Telecommunication and Information Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China. Electronic address: huhf@njupt.edu.cn.
Diao Y; TP Lab, Nanjing TriangularPlus Culture Development Centre, LLP, Nanjing 210005, China. Electronic address: y.diao@triangularplus.com.

Comput Biol Chem ; 98: 107664, 2022 Jun.

Article en En | MEDLINE | ID: mdl-35325760

Asunto(s)

Descubrimiento de Drogas; Receptores Acoplados a Proteínas G; Enfermedades Hereditarias del Ojo; Enfermedades Genéticas Ligadas al Cromosoma X; Humanos; Ligandos; Aprendizaje Automático

Palabras clave

G protein-coupled receptors (GPCRs); Graph convolutional network; Ligand bioactivities; Transfer learning

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Receptores Acoplados a Proteínas G / Descubrimiento de Drogas Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Revista: Comput Biol Chem Asunto de la revista: BIOLOGIA / INFORMATICA MEDICA / QUIMICA Año: 2022 Tipo del documento: Article Pais de publicación: Reino Unido

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