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兰州大学机构库
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Introducing block design in graph neural networks for molecular properties prediction 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2021, 卷号: 414
Authors:  Li, Yuquan;  Li, Pengyong;  Yang, Xing;  Hsieh, Chang-Yu;  Zhang, Shengyu;  Wang, Xiaorui;  Lu, Ruiqiang;  Liu, HX(刘焕香);  Yao, XJ(姚小军)
Favorite  |    Submit date：2021/04/16
Deep learning  Graph algorithms  Large dataset  Learning systems  Neural networks  Quantum theory  Approximate solution  Bioactivity prediction  Graph neural networks  Learning process  Machine learning methods  Many-body quantum systems  Mean absolute error  Molecular properties  Deeplearning  Graphalgorithms  Largedataset  Learningsystems  Neuralnetworks  Quantumtheory  Approximatesolution  Bioactivityprediction  Graphneuralnetworks  Learningprocess  Machinelearningmethods  Many  bodyquantumsystems  Meanabsoluteerror  Molecularproperties  
QSPRs for estimating nematic transition temperatures of pyridine-containing liquid crystalline compounds 期刊论文
LIQUID CRYSTALS, 2018, 卷号: 45, 期号: 2, 页码: 238-249
Authors:  Ren, Yueying;  Zhang, Yongsheng;  Yao, XJ(姚小军)
Favorite  |    Submit date：2018/09/27
Nematic-isotropic transition temperature  pyridine  DRAGON software  multiple linear regression  support vector machine  projection pursuit regression  
Synthesis and quantitative structure-activity relationship (QSAR) study of C7-oxime ester derivatives of obacunone as insecticidal agents 期刊论文
RSC Advances, 2015, 卷号: 5, 期号: 40, 页码: 31700-31707
Authors:  Yu, X;  Shi, DF;  Zhi, XY;  Li, Q;  Yao, XJ(姚小军);  Xu, H;  Xu, H (reprint author), Northwest A&F Univ, Coll Sci, Res Inst Pesticidal Design & Synth, Yangling 712100, Shaanxi Provinc, Peoples R China.
Favorite  |    Submit date：2017/01/11
Understanding the recognition mechanisms of Z alpha domain of human editing enzyme ADAR1 (hZ alpha(ADAR1)) and various Z-DNAs from molecular dynamics simulation 期刊论文
JOURNAL OF MOLECULAR MODELING, 2014, 卷号: 20, 期号: 11, 页码: -
Authors:  Wang, QQ;  Li, LL;  Wang, XT;  Liu, HX(刘焕香);  Yao, XJ(姚小军);  Liu, HX (reprint author), Lanzhou Univ, Sch Pharm, Lanzhou 730000, Peoples R China.
Adobe PDF(2905Kb)  |  Favorite  |    Submit date：2015/12/29
Binding free energy  Molecular dynamics simulation  Protein-DNA interaction  Recognition mechanism  
Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of compounds by using different modeling methods 期刊论文
ATMOSPHERIC ENVIRONMENT, 2014, 卷号: 88
Authors:  Shao, YH;  Liu, JN;  Wang, MX;  Shi, LL;  Yao, XJ(姚小军);  Gramatica, P;  Yao, XJ (reprint author), Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China.
Adobe PDF(1013Kb)  |  Favorite  |    Submit date：2014/12/05
Soil sorption coefficient  OECD principles  QSPR  Genetic algorithms  LS-SVM  Local lazy regression  
Theoretical investigation of phenothiazine-triphenylamine-based organic dyes with different pi spacers for dye-sensitized solar cells 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 卷号: 123
Authors:  Chen, XM;  Jia, CY;  Wan, ZQ;  Zhang, JQ;  Yao, XJ(姚小军);  Jia, CY (reprint author), Univ Elect Sci & Technol China, State Key Lab Elect Thin Films & Integrated Devic, Sch Microelect & Solid State Elect, Chengdu 610054, Peoples R China.
Adobe PDF(1681Kb)  |  Favorite  |    Submit date：2014/12/05
Dye-sensitized solar cells (DSSCs)  Potential sensitizer  Starburst electron donor  Different pi spacer  Density functional theory (DFT)  Time-dependent density functional theory (TD-DFT)  
Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598 期刊论文
ANTIVIRAL RESEARCH, 2014, 卷号: 104
Authors:  Xue, WW;  Jiao, PZ;  Liu, HX;  Yao, XJ(姚小军);  Yao, XJ (reprint author), Lanzhou Univ, State Key Lab Appl Organ Chem, Dept Chem, Lanzhou 730000, Peoples R China.
Adobe PDF(3600Kb)  |  Favorite  |    Submit date：2014/12/05
HCV NS5B polymerase  Mutation-induced drug resistance  Molecular docking  MD simulation  Binding free energy calculation  Residue interaction network  
Theoretical Investigations of Tetrathiafulvalene Derivative as Electron Donor in Organic Dye for Dye-Sensitized Solar Cells 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2014, 卷号: 30, 期号: 2, 页码: 273-280
Authors:  Chen, XM;  Jia, CY;  Wan, ZQ;  Yao, XJ(姚小军);  Jia, CY (reprint author), Univ Elect Sci & Technol China, Sch Microelect & Solid State Elect, State Key Lab Elect Thin Films & Integrated Devic, Chengdu 610054, Peoples R China.
Adobe PDF(1425Kb)  |  Favorite  |    Submit date：2014/12/05
Tetrathiafulvalene  Dye sensitizer  Density functional theory  Time-dependent density functional theory  Dye-sensitized solar cell  四硫富瓦烯  染料敏化剂  密度泛函理论  含时密度泛函理论  染料敏化太阳能电池  
Prediction on the Inhibition Ratio of Pyrrolidine Derivatives on Matrix Metalloproteinase Based on Gene Expression Programming 期刊论文
Biomed Research International, 2014, 页码: -
Authors:  Li, YQ;  You, GR;  Jia, BX;  Si, HZ;  Yao, XJ(姚小军);  Li, YQ (reprint author), Taishan Med Univ, Coll Pharm, Tai An 271016, Shandong, Peoples R China.
Adobe PDF(2091Kb)  |  Favorite  |    Submit date：2015/05/21
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
Authors:  Yang, C;  Shao, YH;  Zhi, XY;  Huan, Q;  Yu, X;  Yao, XJ(姚小军);  Xu, H;  Xu, H (reprint author), Northwest A&F Univ, Coll Sci, Lab Pharmaceut Design & Synth, Yangling 712100, Shaanxi Provinc, Peoples R China.
Adobe PDF(1276Kb)  |  Favorite  |    Submit date：2014/12/05
Cholesterol  Insecticidal activity  Botanical insecticide  Structural modification  QSAR  Mythimna separata (Walker)