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科研机构
上海药物研究所 [16]
昆明植物研究所 [4]
计算技术研究所 [2]
内容类型
期刊论文 [22]
发表日期
2020 [22]
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Pharmacolo... [3]
Computer S... [1]
Research &... [1]
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A novel virtual screening procedure identifies Pralatrexate as inhibitor of SARS-CoV-2 RdRp and it reduces viral replication in vitro
期刊论文
PLOS COMPUTATIONAL BIOLOGY, 2020, 卷号: 16, 期号: 12, 页码: 20
作者:
Zhang, Haiping
;
Yang, Yang
;
Li, Junxin
;
Wang, Min
;
Saravanan, Konda Mani
收藏
  |  
浏览/下载:38/0
  |  
提交时间:2021/12/01
Discovery of Novel IDH1 Inhibitor Through Comparative Structure-Based Virtual Screening
期刊论文
FRONTIERS IN PHARMACOLOGY, 2020, 卷号: 11, 页码: 11
作者:
Wang, Yuwei
;
Tang, Shuai
;
Lai, Huanling
;
Jin, Ruyi
;
Long, Xu
收藏
  |  
浏览/下载:48/0
  |  
提交时间:2020/12/24
IDH1
gliomas
molecular docking
virtual screening
docking-based virtual screening
Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs
期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2020, 卷号: 117, 期号: 44, 页码: 27381-27387
作者:
Li, Zhe
;
Li, Xin
;
Huang, Yi-You
;
Wu, Yaoxing
;
Liu, Runduo
收藏
  |  
浏览/下载:73/0
  |  
提交时间:2020/12/24
virtual screening
SARS-CoV-2
drug repurposing
free energy perturbation
main protease
Machine-Learning-Guided Cocrystal Prediction Based on Large Data Base
期刊论文
CRYSTAL GROWTH & DESIGN, 2020, 卷号: 20, 期号: 10, 页码: 6610-6621
作者:
Wang, Dingyan
;
Yang, Zeen
;
Zhu, Bingqing
;
Mei, Xuefeng
;
Luo, Xiaomin
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2020/12/24
D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19
期刊论文
ACTA PHARMACEUTICA SINICA B, 2020, 卷号: 10, 期号: 7, 页码: 1239-1248
作者:
Shi, Yulong
;
Zhang, Xinben
;
Mu, Kaijie
;
Peng, Cheng
;
Zhu, Zhengdan
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2020/12/24
COVID-19
SARS-CoV-2
Target prediction
Multi-conformation
Multi-site
Docking
D3Targets-2019-nCoV
Discovery of triazoloquinoxaline as novel STING agonists via structure-based virtual screening
期刊论文
BIOORGANIC CHEMISTRY, 2020, 卷号: 100, 页码: 8
作者:
Hou, Hui
;
Yang, Ruirui
;
Liu, Xiaohong
;
Wu, Xiaolong
;
Zhang, Sulin
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2020/12/24
In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing
期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 卷号: 60, 期号: 6, 页码: 3265-3276
作者:
Zhao, Wenfeng
;
Xiong, Muya
;
Yuan, Xiaojing
;
Li, Minjun
;
Sun, Hongbin
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2020/12/24
Interaction Nature and Computational Methods for Halogen Bonding: A Perspective
期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 卷号: 60, 期号: 6, 页码: 2683-2696
作者:
Zhu, Zhengdan
;
Xu, Zhijian
;
Zhu, Weiliang
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2020/12/24
Deep Learning Based Drug Screening for Novel Coronavirus 2019-nCov
期刊论文
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2020, 页码: 9
作者:
Zhang, Haiping
;
Saravanan, Konda Mani
;
Yang, Yang
;
Hossain, Md Tofazzal
;
Li, Junxin
收藏
  |  
浏览/下载:163/0
  |  
提交时间:2020/12/10
Coronavirus
Deep learning
Drug screening
Homology modeling
3C-like protease
Lead discovery, chemical optimization, and biological evaluation studies of novel histone methyltransferase SET7 small-molecule inhibitors
期刊论文
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2020, 卷号: 30, 期号: 9, 页码: 10
作者:
Hou, Zeng
;
Min, Wenjian
;
Zhang, Rukang
;
Niu, Ao
;
Li, Yuanqing
收藏
  |  
浏览/下载:42/0
  |  
提交时间:2020/07/01
Histone methylation
SET7
Small-molecule inhibitor
Virtual screening
Molecular probe
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