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兰州大学机构库

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RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2021, 卷号: 420
Authors:  Wang, Xiaorui;  Li, Yuquan;  Qiu, Jiezhong;  Chen, Guangyong;  Liu, HX(刘焕香);  Liao, Benben;  Hsieh, Chang-Yu;  Yao, XJ(姚小军)
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Deep Learning  Natural Language Processing  Template-free Single-Step Retrosynthesis  
Computational Insights Into the Inhibition Mechanism of Proanthocyanidin B2 on Tau Hexapeptide (PHF6) Oligomer 期刊论文
FRONTIERS IN CHEMISTRY, 2021, 卷号: 9
Authors:  Li, Qin;  Xiong, Chunmei;  Liu, Hongli;  Ge, Huizhen;  Yao, XJ(姚小军);  Liu, HX(刘焕香)
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PHF6  Tau aggregation  proanthocyanidin B2  molecular dynamics simulation  Alzheimer's disease  
Dipole evoked hole-transporting material p-doping by utilizing organic salt for perovskite solar cells 期刊论文
Nano Energy, 2021, 卷号: 85
Authors:  Xia, Jianxing;  Zhang, Ruiling;  Luo, Junsheng;  Yang, Hua;  Shu, Hongyu;  Malik, Haseeb Ashraf;  Wan, Zhongquan;  Shi, Yu;  Han, Keli;  Wang, Ruilin...Xia, Jianxing;  Zhang, Ruiling;  Luo, Junsheng;  Yang, Hua;  Shu, Hongyu;  Malik, Haseeb Ashraf;  Wan, Zhongquan;  Shi, Yu;  Han, Keli;  Wang, Ruilin;  Yao, XJ(姚小军);  Jia, Chunyang
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Deep trap state  Dipole  Hetero-junction interface  Hole-transporting materials  Hydrophobics  Li$++$  Organic salt  P-doping  Trap state  Van der Waals radius  Deep trap state  Dipole  Hetero-junction interface  Hole-transporting materials  Hydrophobics  Li$++$  Organic salt  P-doping  Trap state  Van der Waals radius  
Deep Scoring Neural Network Replacing the Scoring Function Components to Improve the Performance of Structure-Based Molecular Docking 期刊论文
ACS CHEMICAL NEUROSCIENCE, 2021, 卷号: 12, 期号: 12, 页码: 2133-2142
Authors:  Yang, Lijuan;  Yang, Guanghui;  Chen, Xiaolong;  Yang, Qiong;  Yao, XJ(姚小军);  Bing, Zhitong;  Niu, Yuzhen;  Huang, Liang;  Yang, L(杨磊)
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Protein-ligand interaction  virtual screening  pose prediction  residual network  dual attentiom network  ERK2 inhibitor  
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)
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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  
Understanding the Polypharmacological Profiles of Triple Reuptake Inhibitors by Molecular Simulation 期刊论文
ACS CHEMICAL NEUROSCIENCE, 2021, 卷号: 12, 期号: 11, 页码: 2013-2026
Authors:  Tu, Gao;  Fu, Tingting;  Yang, Fengyuan;  Yang, Jingyi;  Zhang, Zhao;  Yao, XJ(姚小军);  Xue, Weiwei;  Zhu, Feng
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Polypharmacology  inhibition ratio  monoamine transporters  antidepressants  molecular simulation  multitarget drug design  
Quantitative analysis of the relationship of derivatization reagents and detection sensitivity of electrospray ionization-triple quadrupole tandem mass spectrometry: Hydrazines as prototypes 期刊论文
ANALYTICA CHIMICA ACTA, 2021, 卷号: 1158
Authors:  Xiao, Hua-Ming;  Yang, Xing;  Zheng, Feng;  Tshepelevitsh, Sofja;  Wang, Xian;  Yao, XJ(姚小军);  Leito, Ivo;  Feng, Yu-Qi
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Derivatization reagentsDetection sensitivityElectrospray ionizationTriple quadrupole tandem massspectrometryQuantitative structure-activity relationship  
A new strategy for constructing a dispiro-based dopant-free hole-transporting material: spatial configuration of spiro-bifluorene changes from a perpendicular to parallel arrangement 期刊论文
CHEMICAL SCIENCE, 2021
Authors:  Wan, Zhongquan;  Yang, Jinyu;  Xia, Jianxing;  Shu, Hongyu;  Yao, XJ(姚小军);  Luo, Junsheng;  Jia, Chunyang
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Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays 期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2021, 卷号: 35, 期号: 5, 页码: 679-694
Authors:  Ge, Huizhen;  Mao, Longfei;  Zhao, Jie;  Wang, Yuwei;  Shi, Danfeng;  Yang, Xing;  Wang, Xiaorui;  Liu, HX(刘焕香);  Yao, XJ(姚小军)
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IDO1 inhibitorVirtual screeningMolecular dockingMolecular dynamics simulationsMM-GBSA calculation  
Inhomogeneous charge distribution of simple substances 期刊论文
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2021, 卷号: 35, 期号: 10
Authors:  Wei, Cheng-Dong;  Li, Wen-Xiang;  Ye, Wen-Hai;  Tang, Fu-Ling;  Xue, Hong-Tao;  Liang, Ze-Fen;  Luo, Ya-Qiao;  Yao, XJ(姚小军)
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Simple substances  charge distribution  oxidation states  density function theory