A hybrid energy-based and AI-based screening approach for the discovery of novel inhibitors of JAK3.

Wei, Juying; Pan, Youlu; Shen, Zheyuan; Shen, Liteng; Xu, Lei; Yu, Wenjuan; Huang, Wenhai.

Wei J; MDS Center, Department of Hematology, The First Affiliated Hospital, Zhejiang University School of Medicine, Hangzhou, Zhejiang, China.
Pan Y; Key Laboratory of Neuropsychiatric Drug Research of Zhejiang Province, School of Pharmacy, Hangzhou Medical College, Hangzhou, Zhejiang, China.
Shen Z; Hangzhou Institute of Innovative Medicine, Institute of Drug Discovery and Design, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
Shen L; Hangzhou Institute of Innovative Medicine, Institute of Drug Discovery and Design, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
Xu L; Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou, China.
Yu W; MDS Center, Department of Hematology, The First Affiliated Hospital, Zhejiang University School of Medicine, Hangzhou, Zhejiang, China.
Huang W; Key Laboratory of Neuropsychiatric Drug Research of Zhejiang Province, School of Pharmacy, Hangzhou Medical College, Hangzhou, Zhejiang, China.

Front Med (Lausanne) ; 10: 1182227, 2023.

Article en En | MEDLINE | ID: mdl-37886358