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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  
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  
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  
Uncovering the Effect of pS202/pT205/pS208 Triple Phosphorylations on the Conformational Features of the Key Fragment G192-T212 of Tau Protein 期刊论文
ACS CHEMICAL NEUROSCIENCE, 2021, 卷号: 12, 期号: 6, 页码: 1039-1048
Authors:  Liu, Hongli;  Li, Qin;  Xiong, Chunmei;  Zhong, Haiyang;  Zhang, Qianqian;  Liu, HX(刘焕香);  Yao, XJ(姚小军)
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Tau  replica exchange molecular dynamics  phosphorylation  structural features  
Discovery of a new inhibitor targeting PD-L1 for cancer immunotherapy 期刊论文
NEOPLASIA, 2021, 卷号: 23, 期号: 3, 页码: 281-293
Authors:  Wang, Fengling;  Ye, Wenling;  Wang, Shuang;  He, YX(何永兴);  Zhong, Haiyang;  Wang, Yuwei;  Zhu, Yongchang;  Han, Jianting;  Bing, Zhitong;  Ji, Shaoping...Wang, Fengling;  Ye, Wenling;  Wang, Shuang;  He, YX(何永兴);  Zhong, Haiyang;  Wang, Yuwei;  Zhu, Yongchang;  Han, Jianting;  Bing, Zhitong;  Ji, Shaoping;  Liu, HX(刘焕香);  Yao, XJ(姚小军)
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PD-1  PD-L1  Inhibitor  APBC  Cancer immunotherapy  
Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes 期刊论文
CELL, 2021, 卷号: 184, 期号: 4, 页码: 943-+
Authors:  Xiao, Peng;  Yan, Wei;  Gou, Lu;  Zhong, Ya-Ni;  Kong, Liangliang;  Wu, Chao;  Wen, Xin;  Yuan, Yuan;  Cao, Sheng;  Qu, Changxiu...Xiao, Peng;  Yan, Wei;  Gou, Lu;  Zhong, Ya-Ni;  Kong, Liangliang;  Wu, Chao;  Wen, Xin;  Yuan, Yuan;  Cao, Sheng;  Qu, Changxiu;  Yang, Xin;  Yang, Chuan-Cheng;  Xia, Anjie;  Hu, Zhenquan;  Zhang, Qianqian;  He, Yong-Hao;  Zhang, Dao-Lai;  Zhang, Chao;  Hou, Gui-Hua;  Liu, HX(刘焕香);  Zhu, Lizhe;  Fu, Ping;  Yang, Shengyong;  Rosenbaum, Daniel M.;  Sun, Jin-Peng;  Du, Yang;  Zhang, Lei;  Yu, Xiao;  Shao, Zhenhua
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A novel UBE2T inhibitor suppresses Wnt/beta-catenin signaling hyperactivation and gastric cancer progression by blocking RACK1 ubiquitination 期刊论文
ONCOGENE, 2021, 卷号: 40, 期号: 5, 页码: 1027-1042
Authors:  Yu, Zeyuan;  Jiang, Xiangyan;  Qin, Long;  Deng, Haixiao;  Wang, Jianli;  Ren, Wen;  Li, Hongbin;  Zhao, Lei;  Liu, HX(刘焕香);  Yan, Hong...Yu, Zeyuan;  Jiang, Xiangyan;  Qin, Long;  Deng, Haixiao;  Wang, Jianli;  Ren, Wen;  Li, Hongbin;  Zhao, Lei;  Liu, HX(刘焕香);  Yan, Hong;  Shi, Wengui;  Wang, Qi;  Luo, Changjiang;  Long, Bo;  Zhou, Huinian;  Sun, Hui;  Jiao, Zuoyi
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A new two-dimensional all-sp(3) carbon allotrope with an indirect band gap and superior carrier mobility 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 卷号: 23, 期号: 4, 页码: 2906-2913
Authors:  Yang, Xing;  Wang, Yuwei;  Xiao, Ruining;  Wen, Tao;  Shen, Yulin;  Liu, HX(刘焕香);  Wang, Yongfu;  Li, Ruiyun;  Yao, XJ(姚小军)
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A new two-dimensional all-sp3carbon allotrope with an indirect band gap and superior carrier mobility 期刊论文
Physical Chemistry Chemical Physics, 2021, 卷号: 23, 期号: 4, 页码: 2906-2913
Authors:  Yang, Xing;  Wang, Yuwei;  Xiao, Ruining;  Wen, Tao;  Shen, Yulin;  Liu, HX(刘焕香);  Wang, Yongfu;  Li, Ruiyun;  Yao, XJ(姚小军)
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Carbon allotropes  First-principles calculation  Good stability  Indirect band gap  Mobilities of electron  Monolayer thickness  Photo-electronic devices  Two Dimensional (2 D)  Carbon allotropes  First-principles calculation  Good stability  Indirect band gap  Mobilities of electron  Monolayer thickness  Photo-electronic devices  Two Dimensional (2 D)