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科研机构
大连理工大学 [2]
昆明植物研究所 [2]
湖南大学 [2]
烟台海岸带研究所 [2]
大连化学物理研究所 [1]
山东大学 [1]
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期刊论文 [13]
发表日期
2019 [13]
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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
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2022/01/19
PD-L1
small-molecule inhibitors
molecular dynamics simulation
metadynamics simulation
R-group QSAR
The critical factors affecting typical organophosphate flame retardants to mimetic biomembrane: An integrated in vitro and in silico study
期刊论文
CHEMOSPHERE, 2019, 卷号: 226, 页码: 159-165
作者:
Wang, XQ
;
Meng, XJ
;
Li, F
;
Ding, JW
;
Ji, CL
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  |  
浏览/下载:35/0
  |  
提交时间:2020/07/08
Organophosphate flame retardants (OPFRs)
Quantitative structure-activity relationship (QSAR)
Mimetic biomembrane
Electrochemical impedance spectroscopy (EIS)
Partial least squares (PLS)
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:61/0
  |  
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
收藏
  |  
浏览/下载:65/0
  |  
提交时间:2019/07/29
Pharmacophore modeling
Molecular docking
Quantitative structure activity relationship (QSAR)
Molecular dynamics
AMPK
Activator
Discovery of novel indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors by virtual screening
期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 78, 页码: 306-316
作者:
Zhou, Yeheng
;
Peng, Jiale
;
Li, Penghua
;
Du, Haibo
;
Li, Yaping
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  |  
浏览/下载:58/0
  |  
提交时间:2019/03/25
IDO1
Molecular docking
HipHop pharmacophore
3D-QSAR
PAINS
Quantitative structure-activity relationship models for predicting reaction rate constants of organic contaminants with hydrated electrons and their mechanistic pathways
期刊论文
WATER RESEARCH, 2019, 卷号: 151, 页码: 468-477
作者:
Li, Chao
;
Zheng, Shanshan
;
Li, Tiantian
;
Chen, Jingwen
;
Zhou, Junhui
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  |  
浏览/下载:23/0
  |  
提交时间:2019/12/02
Hydrated electron (e(aq)(-))
Second order rate constants
QSAR models
Single electron transfer
Quantum chemical calculation
Rate constants of hydroxyl radicals reaction with different dissociation species of fluoroquinolones and sulfonamides: Combined experimental and QSAR studies
期刊论文
WATER RESEARCH, 2019, 卷号: 166, 页码: 115083
作者:
Luo, Xiang
;
Wei, Xiaoxuan
;
Chen, Jingwen
;
Xie, Qing
;
Yang, Xianhai
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  |  
浏览/下载:7/0
  |  
提交时间:2019/12/02
Antibiotics
Dissociation forms
Hydroxyl radicals
Reaction rate constants
Quantitative structure-activity relationship (QSAR)
Quantitative Structure-activity Relationship of Acetylcholinesterase Inhibitors based on mRMR Combined with Support Vector Regression
期刊论文
LETTERS IN ORGANIC CHEMISTRY, 2019, 卷号: 16, 页码: 311-316
作者:
Wu, Jiaxiang[1]
;
Mai, Guozhao[2]
;
Deng, Bowen[3]
;
Younseo, Jeong[4]
;
Du, Dongsu[5]
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2019/04/22
AD
AChEI
QSAR
SVM
mRMR
molecule descriptors
A new tool to rationally design highly efficient organic sensitizers for dye-sensitized solar cells: A three-dimensional quantitative structure-activity relationship (3D-QSAR) perspective
期刊论文
SOLAR ENERGY, 2019, 卷号: 184, 页码: 187-194
作者:
Yan, Guochao
;
Yang, Xianglin
;
Albijanic, Boris
;
Zhou, Yuan
;
Zhou, You
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/12/11
3D-QSAR
Topomer CoMFA
Phenothiazine derivatives
Organic dyes
Dye
sensitized solar cells
Combined QSAR/QSPR and molecular docking study on fluoroquinolones to reduce biological enrichment.
期刊论文
Computational biology and chemistry, 2019, 卷号: Vol.79, 页码: 177-184
作者:
Xiaohui Zhao
;
Yuanyuan Zhao
;
Zhixing Ren
;
Yu Li
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/12/17
Fluoroquinolone
Molecular docking
Molecule modification
Octanol-water partition coefficient
Three-dimensional quantitative structure–activity relationship
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