Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists

Author:

Xia Jie1ORCID,Wang Zhenyi23,Huan Yi4,Xue Wenjie1,Wang Xing4,Wang Yuxi5,Liu Zhenming5ORCID,Hsieh Jui-Hua6ORCID,Zhang Liangren5,Wu Song1,Shen Zhufang4,Zhang Hongmin3ORCID,Wang Xiang Simon7ORCID

Affiliation:

1. State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Department of New Drug Research and Development, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China

2. Hefei National Laboratory for Physical Sciences at the Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China

3. Department of Biology, Guangdong Provincial Key Laboratory of Cell Microenvironment and Disease Research, Shenzhen Key Laboratory of Cell Microenvironment and SUSTech-HKU Joint Laboratories for Matrix Biology, Southern University of Science and Technology, Shenzhen 518055, China

4. State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Department of Pharmacology, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China

5. State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, China

6. Kelly Government Solutions, Research Triangle Park, North Carolina 27709, United States

7. Artificial Intelligence and Drug Discovery Core Laboratory for District of Columbia Center for AIDS Research (DC CFAR); Department of Pharmaceutical Sciences, College of Pharmacy, Howard University, Washington, D.C. 20059, United States

Funder

Ministry of Science and Technology of the People's Republic of China

Shenzhen Science and Technology Innovation Commission

National Natural Science Foundation of China

Guangdong Province

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

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