Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking

Mukuo Wang; Shujing Hou; Yu Wei; Dongmei Li; Jianping Lin

doi:10.1371/journal.pcbi.1008821

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Open Access

Peer-reviewed

Research Article

Discovery of novel dual adenosine A₁/A_2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking

Mukuo Wang,

Roles Conceptualization, Investigation, Methodology, Writing – original draft

Affiliation State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, China
⨯
Shujing Hou,

Roles Investigation, Visualization

Affiliation State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, China
⨯
Yu Wei ,

Roles Investigation, Methodology, Writing – original draft

* E-mail: jingningde.1988@163.com (YW); dongmeili@nankai.edu.cn (DL); jianpinglin@nankai.edu.cn (JL)

Affiliation State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, China

https://orcid.org/0000-0002-9262-6961

⨯
Dongmei Li ,

Roles Investigation, Writing – review & editing

* E-mail: jingningde.1988@163.com (YW); dongmeili@nankai.edu.cn (DL); jianpinglin@nankai.edu.cn (JL)

Affiliation State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, China
⨯
Jianping Lin

Roles Conceptualization, Methodology, Writing – review & editing

* E-mail: jingningde.1988@163.com (YW); dongmeili@nankai.edu.cn (DL); jianpinglin@nankai.edu.cn (JL)

Affiliations State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, China, Biodesign Center, Tianjin Institute of Industrial Biotechnology, Chinese Academy of Sciences, Tianjin, China, Platform of Pharmaceutical Intelligence, Tianjin International Joint Academy of Biomedicine, Tianjin, China

https://orcid.org/0000-0001-6974-0072

⨯

Discovery of novel dual adenosine A₁/A_2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking

Mukuo Wang,
Shujing Hou,
Yu Wei,
Dongmei Li,
Jianping Lin

Published: March 19, 2021
https://doi.org/10.1371/journal.pcbi.1008821

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Binding analysis
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Adenosine
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