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兰州大学 [4]
中国农业科学院 [2]
华中师范大学 [2]
上海药物研究所 [1]
大连化学物理研究所 [1]
中南大学 [1]
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期刊论文 [15]
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2013 [15]
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chemistry [3]
agricultur... [2]
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3D-QSAR and pharmacophore model study on aryl diphenolic azoles as estrogen receptor-beta ligands
期刊论文
medicinal chemistry research, 2013, 卷号: 22, 期号: 9, 页码: 4468-4480
作者:
Luo, Hua-Jun
;
Zou, Kun
;
Huang, Nian-Yu
;
Wang, Jun-Zhi
;
Deng, Wei-Qiao
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2015/11/09
Pharmacophore
3D-QSAR
Estrogen receptor-beta
Prediction
Semisynthesis and quantitative structure-activity relationship (QSAR) study of some cholesterol-based hydrazone derivatives as insecticidal agents
期刊论文
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2013, 卷号: 23, 期号: 17
-
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  |  
浏览/下载:4/0
  |  
提交时间:2014/12/05
Cholesterol
Insecticidal activity
Botanical insecticide
Structural modification
QSAR
Mythimna separata (Walker)
CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors
期刊论文
CURRENT COMPUTER-AIDED DRUG DESIGN, 2013, 卷号: 9, 期号: 3, 页码: 385-395
作者:
Jiang, Yu-Ren
;
Yang, Yan-Yan
;
Chen, Yu-Ling
;
Liang, Zhong-Jie
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/01/08
AChE inhibitors
atom-fit alignment
CoMFA
CoMSIA
database alignment
HQSAR
multi-fit alignment
QSAR
Synthesis and Quantitative Structure-Activity Relationship (QSAR) Study of Novel N-Arylsulfonyl-3-acylindole Arylcarbonyl Hydrazone Derivatives as Nematicidal Agents
期刊论文
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 2013, 卷号: 61, 期号: 24
-
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2014/12/05
indole
hydrazone
structural modification
botanical pesticide
nematicidal activity
QSAR
Bursaphelenchus xylophilus
Structure-Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds Following Different Decomposition Mechanisms
期刊论文
MOLECULAR INFORMATICS, 2013, 卷号: 32, 期号: 2, 页码: 193-202
作者:
Li, JZ
;
Liu, HX
;
Huo, X
;
Gramatica, P
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/12/29
Quantitative StructureActivity Relationship (QSAR)
Heat of decomposition
Nitroaromatic compounds
External validation parameters
Synthesis and Quantitative Structure-Activity Relationship (QSAR) Study of Novel 4-Acyloxypodophyllotoxin Derivatives Modified in the A and C Rings as Insecticidal Agents
期刊论文
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 2013, 卷号: 61, 期号: 3
-
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2014/12/05
podophyllotoxin
acyloxy
A and C ring modification
botanical insecticide
insecticidal activity
QSAR
Mythimna separata Walker
Strategies for structure elucidation of small molecules using gas chromatography-mass spectrometric data
期刊论文
TrAC - Trends in Analytical Chemistry, 2013, 卷号: 47, 页码: 37-46
作者:
Zhang, Liangxiao*
;
Tang, Chunlan
;
Cao, Dongsheng
;
Zeng, Yingxu
;
Tan, Binbin
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  |  
浏览/下载:5/0
  |  
提交时间:2019/12/03
AI
Artificial intelligence
CASE
Computer-aided structure elucidation
CI
Chemical ionization
DA
Dissimilarity analysis
ECL
Equivalent chain length
EI
Electron ionization or electron impact
FAME
Fatty-acid methyl ester
FCL
Fraction chain length
GC-MS
Gas chromatography-mass spectrometry
IR
Infrared
KNN
K-nearest neighbor
LDA
Linear discriminant analysis
m/z
Mass-to-charge ratio
NIST
National Institute of Standards and Technology
NMR
Nuclear magnetic resonance
PCA
Principal component analysis
PLS-DA
Partial least squares discriminant analysis
PUFA
Polyunsaturated fatty acid
QSAR
Quantitative structure-activity relationship
RI
Retention index
RT
Retention time
SVM
Support vector machine
TOF
Time-of-flight
UFA
Unsaturated fatty acid
UV
Ultraviolet
Gas chromatography coupled to mass spectrometry (GC-MS)
Data mining
Identification accuracy
Information extraction
Mass spectral characteristics
Mass spectral transfer
Multivariate analysis
Retention index (RI)
Small molecule
Structure elucidation
Design, Synthesis, Antifungal Activities and 3D-QSAR of New N,N '-Diacylhydrazines Containing 2,4-Dichlorophenoxy Moiety
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2013, 卷号: 14, 期号: 11, 页码: 21741-21756
作者:
Sun, Na-Bo
;
Shi, Yan-Xia
;
Liu, Xing-Hai
;
Ma, Yi
;
Tan, Cheng-Xia
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2017/04/17
N
N-diacylhydrazines
antifungal activity
synthesis
three-dimensional quantitative structure-activity relationships (3D-QSAR)
Design, Synthesis, Antifungal Activities and 3D-QSAR of New N,N '-Diacylhydrazines Containing 2,4-Dichlorophenoxy Moiety
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2013, 卷号: 14, 期号: 11, 页码: 21741-21756
作者:
Sun, Na-Bo
;
Shi, Yan-Xia
;
Liu, Xing-Hai
;
Ma, Yi
;
Tan, Cheng-Xia
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/04/23
N
N-diacylhydrazines
antifungal activity
synthesis
three-dimensional quantitative structure-activity relationships (3D-QSAR)
Experimental, Quantum Chemical and Molecular Dynamics Studies of Imidazoline Molecules Against the Corrosion of Steel and Quantitative Structure-Activity Relationship Analysis Using the Support Vector Machine (SVM) Method
期刊论文
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 2013, 卷号: 8, 期号: 9, 页码: 11228-11247
作者:
Hu, Haixiang
;
Du, Lei
;
Li, Xiaochun
;
Zhao, Hongxia
;
Zhang, Xiuhui
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2018/06/05
imidazoline molecules
weight-loss method
DFT
molecular dynamics simulation
QSAR
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