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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
  |  
View/Download:3/0
  |  
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
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)
Favorite
  |  
View/Download:1/0
  |  
Submit date:2021/04/16
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)
Favorite
  |  
View/Download:1/0
  |  
Submit date:2021/04/16
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
Favorite
  |  
View/Download:0/0
  |  
Submit date:2021/04/16
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
Favorite
  |  
View/Download:0/0
  |  
Submit date:2021/04/16
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)
Favorite
  |  
View/Download:1/0
  |  
Submit date:2021/04/16
A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction
期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2021, 卷号: 33, 期号: 4
Authors:
Yang, Xing
;
Wang, Yuwei
;
Xiao, Ruining
;
Liu, HX(刘焕香)
;
Bing, Zhitong
;
Zhang, Yang
;
Yao, XJ(姚小军)
Favorite
  |  
View/Download:7/0
  |  
Submit date:2020/12/16
2D carbon allotrope
semiconductor
tunable band gap
mechanical properties
Structural and molecular dynamic studies of Pseudomonas aeruginosa OdaA reveal the regulation role of a C-terminal hinge element
期刊论文
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 2021, 卷号: 1865, 期号: 1
Authors:
Zhao, Ning-lin
;
Zhang, Qian-qian
;
Zhao, Chang
;
Liu, Li
;
Li, Tao
;
Li, Chang-cheng
;
He, Li-hui
;
Zhu, Yi-bo
;
Song, Ying-jie
;
Liu, HX(刘焕香)
...
Zhao, Ning-lin
;
Zhang, Qian-qian
;
Zhao, Chang
;
Liu, Li
;
Li, Tao
;
Li, Chang-cheng
;
He, Li-hui
;
Zhu, Yi-bo
;
Song, Ying-jie
;
Liu, HX(刘焕香)
;
Bao, Rui
Favorite
  |  
View/Download:0/0
  |  
Submit date:2021/04/16
Crotonase
Crystal structure
Dynamic simulation
Pseudomonas aeruginosa
Virtual Screening and Bioactivity Evaluation of Novel Androgen Receptor Antagonists From Anti-PCa Traditional Chinese Medicine Prescriptions
期刊论文
FRONTIERS IN CHEMISTRY, 2020, 卷号: 8
Authors:
Han, Wenya
;
Shi, Yuqi
;
Su, Jie
;
Zhao, Zhennan
;
Wang, X(王欣)
;
Li, JZ(李加忠)
;
Liu, HX(刘焕香)
Favorite
  |  
View/Download:4/0
  |  
Submit date:2020/12/20
prostate cancer
androgen receptor
traditional Chinese medicine
virtual screening
activity evaluation
Probing the Molecular Mechanism of Rifampin Resistance Caused by the Point Mutations S456L and D441V on Mycobacterium tuberculosis RNA Polymerase through Gaussian Accelerated Molecular Dynamics Simulation
期刊论文
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY, 2020, 卷号: 64, 期号: 7
Authors:
Zhang, Qianqian
;
Tan, Shuoyan
;
Xiao, Tong
;
Liu, Hongli
;
Shah, Syed Jawad Ali
;
Liu, HX(刘焕香)
Favorite
  |  
View/Download:12/0
  |  
Submit date:2020/08/29
dynamic network analysis
GaMD simulation
MM-GBSA
Mycobacterium tuberculosis RNA polymerase
rifampin resistance