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科研机构
上海药物研究所 [35]
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期刊论文 [35]
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2021 [1]
2020 [3]
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Distal mutation V486M disrupts the catalytic activity of DPP4 by affecting the flap of the propeller domain
期刊论文
ACTA PHARMACOLOGICA SINICA, 2021, 页码: 9
作者:
Li, Teng-teng
;
Peng, Cheng
;
Wang, Ji-qiu
;
Xu, Zhi-jian
;
Su, Ming-bo
收藏
  |  
浏览/下载:41/0
  |  
提交时间:2022/01/18
DPP4
distal mutation
enzymatic activity
molecular dynamics simulation
structure-function mechanism
Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs
期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2020, 卷号: 117, 期号: 44, 页码: 27381-27387
作者:
Li, Zhe
;
Li, Xin
;
Huang, Yi-You
;
Wu, Yaoxing
;
Liu, Runduo
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  |  
浏览/下载:73/0
  |  
提交时间:2020/12/24
virtual screening
SARS-CoV-2
drug repurposing
free energy perturbation
main protease
Active constituents and mechanisms of Respiratory Detox Shot, a traditional Chinese medicine prescription, for COVID-19 control and prevention: Network -molecular docking-LC-MSE analysis
期刊论文
JOURNAL OF INTEGRATIVE MEDICINE-JIM, 2020, 卷号: 18, 期号: 3, 页码: 229-241
作者:
Zhang, Zi-jia
;
Wu, Wen-yong
;
Hou, Jin-jun
;
Zhang, Lin-lin
;
Li, Fei-fei
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  |  
浏览/下载:49/0
  |  
提交时间:2020/07/01
Lung-toxin Dispelling Formula No. 1
COVID-19
3C-like protease
Network pharmacology
Molecular docking
Meridian tropism
SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations
期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020, 卷号: 34, 期号: 5, 页码: 589-600
作者:
Sun, Zhaoxi
;
He, Qiaole
;
Li, Xiao
;
Zhu, Zhengdan
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  |  
浏览/下载:28/0
  |  
提交时间:2020/07/01
Free energy calculation
Binding pose
Binding affinity
Spherical coordinates
SAMPL6
Molecular Mechanism of Binding Selectivity of Inhibitors toward BACE1 and BACE2 Revealed by Multiple Short Molecular Dynamics Simulations and Free-Energy Predictions
期刊论文
ACS CHEMICAL NEUROSCIENCE, 2019, 卷号: 10, 期号: 10, 页码: 4303-4318
作者:
Chen, Jianzhong
;
Wang, Jinan
;
Yin, Baohua
;
Pang, Laixue
;
Wang, Wei
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  |  
浏览/下载:114/0
  |  
提交时间:2020/07/01
beta-amyloid cleaving enzyme
binding selectivity
MSMD
hierarchical clustering analysis
MM-GBSA
Integrating yeast chemical genomics and mammalian cell pathway analysis
期刊论文
ACTA PHARMACOLOGICA SINICA, 2019, 卷号: 40, 期号: 9, 页码: 1245-1255
作者:
Zhou, Fu-lai
;
Li, Sheena C.
;
Zhu, Yue
;
Guo, Wan-jing
;
Shao, Li-jun
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  |  
浏览/下载:11/0
  |  
提交时间:2020/07/01
yeast
chemical genomics
tubulin cytoskeleton assembly
autophagy
Wnt/beta-catenin signaling pathway
Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design
期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2019, 卷号: 62, 期号: 16, 页码: 7473-7488
作者:
Wang, Yulan
;
Dai, Yang
;
Wu, Xiaowei
;
Li, Fei
;
Liu, Bo
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  |  
浏览/下载:18/0
  |  
提交时间:2020/07/01
Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies
期刊论文
MEDICINAL RESEARCH REVIEWS, 2018, 卷号: 38, 期号: 3, 页码: 914-950
作者:
Zheng, Mingyue
;
Zhao, Jihui
;
Cui, Chen
;
Fu, Zunyun
;
Li, Xutong
收藏
  |  
浏览/下载:42/0
  |  
提交时间:2019/01/08
ADMET
chemical biology
drug design
in silico
lead optimization
molecular dynamics
polypharmacology
virtual screening
Direct and quantitative evaluation of the major human CYP contribution (fmCYP) to drug clearance using the in vitro Silensomes™ model
期刊论文
Xenobiotica; the fate of foreign compounds in biological systems, 2018, 页码: 1-14
作者:
Parmentier, Yannick
;
Pothier, Corinne
;
Hewitt, Nicola
;
Vincent, Ludwig
;
Caradec, Fabrice
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  |  
浏览/下载:17/0
  |  
提交时间:2019/01/08
Contact of a spherical probe with a stretched rubber substrate
期刊论文
Physical review. E, 2017, 卷号: 96, 期号: 1-1, 页码: 013001
作者:
Frétigny, Christian
;
Chateauminois, Antoine
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  |  
浏览/下载:15/0
  |  
提交时间:2019/01/08
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