A multitask GNN-based interpretable model for discovery of selective JAK inhibitors.

Wang, Yimeng; Gu, Yaxin; Lou, Chaofeng; Gong, Yuning; Wu, Zengrui; Li, Weihua; Tang, Yun; Liu, Guixia

Wang, Yimeng; Gu, Yaxin; Lou, Chaofeng; Gong, Yuning; Wu, Zengrui; Li, Weihua; Tang, Yun; Liu, Guixia.

Afiliación

Wang Y; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, 200237, China.
Gu Y; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, 200237, China.
Lou C; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, 200237, China.
Gong Y; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, 200237, China.
Wu Z; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, 200237, China.
Li W; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, 200237, China.
Tang Y; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, 200237, China. ytang234@ecust.edu.cn.
Liu G; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, 200237, China. gxliu@ecust.edu.cn.

J Cheminform ; 14(1): 16, 2022 Mar 15.

Article en En | MEDLINE | ID: mdl-35292114

Palabras clave

Applicability domain; GNN; Key substructures; Model interpretations; Multitask learning; Selective JAK inhibitors

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: J Cheminform Año: 2022 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido

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