Discovery of potential RIPK1 inhibitors by machine learning and molecular dynamics simulations.

Liu, Ji-Xiang; Na, Ri-Song; Yang, Lian-Juan; Huang, Xu-Ri; Zhao, Xi

Liu, Ji-Xiang; Na, Ri-Song; Yang, Lian-Juan; Huang, Xu-Ri; Zhao, Xi.

Afiliação

Liu JX; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Liutiao Road #2, Changchun 130021, China. zhaoxi@jlu.edu.cn.
Na RS; Collaborative Innovation Center of Henan Grain Crops, National Key Laboratory of Wheat and Maize Crop Science, College of Plant Protection, Henan Agricultural University, Zhengzhou 450002, China.
Yang LJ; Department of Medical Mycology, Shanghai Skin Disease Hospital, Tongji University School of Medicine, Shanghai, 200443, China.
Huang XR; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Liutiao Road #2, Changchun 130021, China. zhaoxi@jlu.edu.cn.
Zhao X; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Liutiao Road #2, Changchun 130021, China. zhaoxi@jlu.edu.cn.

Phys Chem Chem Phys ; 25(45): 31418-31430, 2023 Nov 22.

Article em En | MEDLINE | ID: mdl-37962373

Assuntos

Aprendizado de Máquina; Simulação de Dinâmica Molecular; Simulação de Acoplamento Molecular

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / Aprendizado de Máquina Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: China

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