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Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations.

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第一作者： Quynh Mai,Thai

第一单位： Faculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Viet Nam.

作者： Quynh Mai,Thai ^[1] ; T Ngoc Han,Pham ^[1] ; Dinh Minh,Hiep ^[2] ; Minh Quan,Pham ^[3] ; Phuong-Thao,Tran ^[4] ; Trung Hai,Nguyen ^[5] ; Son Tung,Ngo ^[6]

作者单位： Faculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Viet Nam. ^[1] Department of Agriculture and Rural Development, Ho Chi Minh City, Viet Nam. ^[2] Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, Hanoi, Viet Nam; Graduate University of Science and Technology, Vietnam Academy of Science and Technology, Hanoi, Viet Nam. ^[3] Hanoi University of Pharmacy, 13-15 Le Thanh Tong, Hanoi, Viet Nam. ^[4] Laboratory of Theoretical and Computational Biophysics, Ton Duc Thang University, Ho Chi Minh City, Viet Nam; Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Viet Nam. Electronic address: nguyentrunghai@tdtu.edu.vn. ^[5] Faculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Viet Nam; Laboratory of Theoretical and Computational Biophysics, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Viet Nam. Electronic address: ngosontung@tdtu.edu.vn. ^[6]

主题词乙酰胆碱酯酶(Acetylcholinesterase);阿尔茨海默病(Alzheimer Disease);胆碱酯酶抑制剂(Cholinesterase Inhibitors);人类(Humans);分子动力学模拟(Molecular Dynamics Simulation)

DOI 10.1016/j.jmgm.2022.108230

PMID 35661591

发布时间 2022-10-23

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