Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor <i>via</i> Combined Enhanced Sampling-Reference-Cited by-同舟云学术

Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor via Combined Enhanced Sampling

Published:2023-11-20 Issue:23 Volume:63 Page:7529-7544
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Xiang Sutong¹,Wang Zhe²,Tang Rongfan¹,Wang Lingling¹,Wang Qinghua¹,Yu Yang¹,Deng Qirui¹,Hou Tingjun²^ORCID,Hao Haiping³,Sun Huiyong¹^ORCID

Affiliation:

1. Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, Jiangsu, P. R. China

2. Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China

3. State Key Laboratory of Natural Medicines, Key Lab of Drug Metabolism and Pharmacokinetics, China Pharmaceutical University, Nanjing 210009, China

Funder

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

State Key Laboratory of Natural Medicines

China Pharmaceutical University

National Natural Science Foundation of China

Overseas Expertise Introduction Project for Discipline Innovation

Publisher

American Chemical Society (ACS)

Subject

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

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