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科研机构
上海药物研究所 [18]
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期刊论文 [18]
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2021 [5]
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2019 [1]
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A five-dimensional data collection strategy for multicomponent discovery and characterization in Traditional Chinese Medicine: Gastrodia Rhizoma as a case study
期刊论文
JOURNAL OF CHROMATOGRAPHY A, 2021, 卷号: 1653, 页码: 12
作者:
Zhu, Haodong
;
Wu, Xingdong
;
Huo, Jiangyan
;
Hou, Jinjun
;
Long, Huali
收藏
  |  
浏览/下载:94/0
  |  
提交时间:2021/11/04
Gastrodia Rhizoma
Multidimensional data acquisition
Offline 2D-LC-IMS-DIA MS
MS
Neutral loss (NLs)
Collision cross section (CCS)
Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge
期刊论文
PLOS COMPUTATIONAL BIOLOGY, 2021, 卷号: 17, 期号: 9, 页码: 19
作者:
Xiong, Zhaoping
;
Jeon, Minji
;
Allaway, Robert J.
;
Kang, Jaewoo
;
Park, Donghyeon
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2021/11/04
Insight into chemical basis of traditional Chinese medicine based on the state-of-the-art techniques of liquid chromatography-mass spectrometry
期刊论文
ACTA PHARMACEUTICA SINICA B, 2021, 卷号: 11, 期号: 6, 页码: 1469-1492
作者:
Yu, Yang
;
Yao, Changliang
;
Guo, De-an
收藏
  |  
浏览/下载:41/0
  |  
提交时间:2021/08/17
Liquid chromatography-mass spectrometry
Qualitative analysis
Traditional Chinese medicine
Data acquisition
Data post-processing
Systematic characterization of chemical constituents in Mahuang decoction by UHPLC tandem linear ion trap-Orbitrap mass spectrometry coupled with feature-based molecular networking
期刊论文
JOURNAL OF SEPARATION SCIENCE, 2021, 页码: 11
作者:
Chen, Ling
;
Yao, Changliang
;
Li, Jiayuan
;
Wang, Jing
;
Yao, Shuai
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2021/08/17
feature‐
based molecular networking
linear ion trap‐
Orbitrap
Mahuang decoction
traditional Chinese medicine
An enhanced strategy integrating offline superimposed two-dimensional separation with mass defect filter and diagnostic ion filter: Comprehensive characterization of steroid alkaloids in Fritillariae Pallidiflorae Bulbus as a case study
期刊论文
JOURNAL OF CHROMATOGRAPHY A, 2021, 卷号: 1643, 页码: 10
作者:
An, Ya-ling
;
Wei, Wen-long
;
Li, Hao-jv
;
Li, Zhen-wei
;
Yao, Chang-liang
收藏
  |  
浏览/下载:49/0
  |  
提交时间:2021/05/24
Mass defect filter
Diagnostic ion filter
Comprehensive characterization
Steroid alkaloids
Fritillariae Pallidiflorae Bulbus
Offline superimposed two-dimensional separation
Rh(iii)-catalyzed tandem annulative redox-neutral arylation/amidation of aromatic tethered alkenes
期刊论文
CHEMICAL SCIENCE, 2020, 卷号: 11, 期号: 44, 页码: 12124-12129
作者:
Chen, Chao
;
Shi, Chen
;
Yang, Yaxi
;
Zhou, Bing
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2020/12/24
Deep Neural Network Classifier for Virtual Screening Inhibitors of (S)-Adenosyl-L-Methionine (SAM)-Dependent Methyltransferase Family
期刊论文
FRONTIERS IN CHEMISTRY, 2019, 卷号: 7, 页码: 17
作者:
Li, Fei
;
Wan, Xiaozhe
;
Xing, Jing
;
Tan, Xiaoqin
;
Li, Xutong
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2020/07/01
deep neural network
virtual screening
methyltransferase
epigenetic
drug design
An enhanced strategy integrating offline two-dimensional separation and step-wise precursor ion list-based raster-mass defect filter: Characterization of indole alkaloids in five botanical origins of Uncariae Ramulus Cum Unicis as an exemplary application
期刊论文
JOURNAL OF CHROMATOGRAPHY A, 2018, 卷号: 1563, 页码: 124-134
作者:
Pan, Huiqin
;
Yao, Changliang
;
Yang, Wenzhi
;
Yao, Shuai
;
Huang, Yong
收藏
  |  
浏览/下载:45/0
  |  
提交时间:2019/01/08
Offline comprehensive 2D LC
Precursor ion list
Mass defect filter
Uncariae Ramulus Cum Unicis
Indole alkaloid
Parallelization of Molecular Docking: A Review
期刊论文
CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2018, 卷号: 18, 期号: 12, 页码: 1015-1028
作者:
Dong, Dong
;
Xu, Zhijian
;
Wu, Zhong
;
Peng, Shaoliang
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2019/01/08
Molecular docking
virtual screening
high-performance computing
Effective Conformational Sampling in Explicit Solvent with Gaussian Biased Accelerated Molecular Dynamics
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 9, 页码: 4240-4252
作者:
Shao, Qiang
;
Zhu, Weiliang
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/01/08
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