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Critical target identification and human health risk ranking of metal ions based on mechanism-driven modeling
期刊论文
CHEMOSPHERE, 2022, 卷号: 301, 页码: 9
作者:
Wang, Xiaoqing
;
Teng, Yuefa
;
Ji, Chenglong
;
Wu, Huifeng
;
Li, Fei
收藏
  |  
浏览/下载:45/0
  |  
提交时间:2022/07/26
Metal ions
p53
QSAR
Genetic toxicity
Human health risk
Laboratory bioassay, greenhouse experiment and 3D-QSAR studies on berberine analogues: a search for new herbicides based on natural products
期刊论文
PEST MANAGEMENT SCIENCE, 2021, 页码: 14
作者:
Zhang, Xiaohong
;
Zhu, Tingfei
;
Bi, Xiaoyang
;
Yang, Sifan
;
Huang, Jiguang
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  |  
浏览/下载:42/0
  |  
提交时间:2021/05/24
berberine analogues
worenine chloride
coptisine chloride
natural herbicide
3D-QSAR
Comparative cytotoxicity of halogenated aromatic DBPs and implications of the corresponding developed QSAR model to toxicity mechanisms of those DBPs: Binding interactions between aromatic DBPs and catalase play an important role
期刊论文
WATER RESEARCH, 2020, 卷号: 170, 页码: 1-13
作者:
Zhang, Zhenxuan
;
Zhu, Qingyao
;
Huang, Cui
;
Yang, Mengting
;
Li, Juying
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  |  
浏览/下载:40/0
  |  
提交时间:2021/09/14
Disinfection by-products
Aromatic DBPs
Toxicity evaluation
QSAR
Drinking water
Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series Methods
期刊论文
CURRENT PHARMACEUTICAL DESIGN, 2020, 卷号: 26, 期号: 33, 页码: 4195-4205
作者:
Ding, Xiaoyu
;
Cui, Chen
;
Wang, Dingyan
;
Zhao, Jihui
;
Zheng, Mingyue
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  |  
浏览/下载:15/0
  |  
提交时间:2020/12/21
Matched molecular pair
matched molecular series
bioactivity prediction
SAR transfer
application domain
lead optimization
Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship
期刊论文
FRONTIERS IN CHEMISTRY, 2019, 卷号: 7, 页码: 15
作者:
Shi, Danfeng
;
An, Xiaoli
;
Bai, Qifeng
;
Bing, Zhitong
;
Zhou, Shuangyan
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  |  
浏览/下载:25/0
  |  
提交时间:2022/01/19
PD-L1
small-molecule inhibitors
molecular dynamics simulation
metadynamics simulation
R-group QSAR
Cytotoxic Trichothecene Macrolides Produced by the Endophytic Myrothecium roridum
期刊论文
JOURNAL OF NATURAL PRODUCTS, 2019, 卷号: 82, 期号: 6, 页码: 1503-1509
作者:
Shen, Li
;
Ai, Chun-Zhi
;
Song, Yong-Chun
;
Wang, Feng-Wu
;
Jiao, Rui-Hua
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  |  
浏览/下载:62/0
  |  
提交时间:2019/12/02
Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study
期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 79, 页码: 165-176
作者:
Li, Yingying
;
Peng, Jiale
;
Li, Penghua
;
Du, Haibo
;
Li, Yaping
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  |  
浏览/下载:66/0
  |  
提交时间:2019/07/29
Pharmacophore modeling
Molecular docking
Quantitative structure activity relationship (QSAR)
Molecular dynamics
AMPK
Activator
Pharmacophore-based drug design for the identification of novel butyrylcholinesterase inhibitors against Alzheimer's disease
期刊论文
PHYTOMEDICINE, 2019, 卷号: 54, 期号: 2, 页码: 278-290
作者:
Jiang, YY (Jiang, Yingying)[ 2 ]
;
Gao, HW (Gao, Hongwei)[ 1,2 ]
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  |  
浏览/下载:47/0
  |  
提交时间:2019/03/19
Alzheimer's disease (AD)
Butyrylcholinesterase (BChE)
Flavonoids
Pharmacophore models
Molecular docking
De novo evolution
3D-QSAR/HQSAR-based analysis of bioconcentration and molecular modification of monophenyl aromatic compounds.
期刊论文
Turkish Journal of Chemistry, 2019, 卷号: Vol.43 No.1, 页码: 286-306
作者:
Qing LI
;
Wenwen GU
;
Yu LI
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  |  
浏览/下载:57/0
  |  
提交时间:2019/12/17
QSAR
models
*BIOCONCENTRATION
*AROMATIC
compounds
*PHENYL
compounds
*ELECTROSTATICS
Artificial intelligence in drug design
期刊论文
SCIENCE CHINA-LIFE SCIENCES, 2018, 卷号: 61, 期号: 10, 页码: 1191-1204
作者:
Zhong, Feisheng
;
Xing, Jing
;
Li, Xutong
;
Liu, Xiaohong
;
Fu, Zunyun
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  |  
浏览/下载:29/0
  |  
提交时间:2019/01/08
drug design
artificial intelligence
deep learning
QSAR
ADME/T
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