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上海药物研究所 [50]
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期刊论文 [50]
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Ligand-based approach for predicting drug targets and for virtual screening against COVID-19
期刊论文
BRIEFINGS IN BIOINFORMATICS, 2021, 卷号: 22, 期号: 2, 页码: 1053-1064
作者:
Yang, Yanqing
;
Zhu, Zhengdan
;
Wang, Xiaoyu
;
Zhang, Xinben
;
Mu, Kaijie
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2021/11/16
D3Similarity
COVID-19
target prediction
database
virtual screening
Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation
期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2020, 卷号: 63, 期号: 16, 页码: 8723-8737
作者:
Li, Xutong
;
Li, Zhaojun
;
Wu, Xiaolong
;
Xiong, Zhaoping
;
Yang, Tianbiao
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2020/12/21
Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation
期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2020, 卷号: 63, 期号: 16, 页码: 8723-8737
作者:
Li, Xutong
;
Li, Zhaojun
;
Wu, Xiaolong
;
Xiong, Zhaoping
;
Yang, Tianbiao
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2020/12/21
TransformerCPI: improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments
期刊论文
BIOINFORMATICS, 2020, 卷号: 36, 期号: 16, 页码: 4406-4414
作者:
Chen, Lifan
;
Tan, Xiaoqin
;
Wang, Dingyan
;
Zhong, Feisheng
;
Liu, Xiaohong
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2021/05/24
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
Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series Methods
期刊论文
CURRENT PHARMACEUTICAL DESIGN, 2020, 卷号: 26, 期号: 33, 页码: 4195-4205
作者:
Ding, Xiaoyu
;
Cui, Chen
;
Wang, Dingyan
;
Zhao, Jihui
;
Zheng, Mingyue
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2020/12/21
Matched molecular pair
matched molecular series
bioactivity prediction
SAR transfer
application domain
lead optimization
Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design
期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2019, 卷号: 62, 期号: 16, 页码: 7473-7488
作者:
Wang, Yulan
;
Dai, Yang
;
Wu, Xiaowei
;
Li, Fei
;
Liu, Bo
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  |  
浏览/下载:18/0
  |  
提交时间:2020/07/01
Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods
期刊论文
FRONTIERS IN PHARMACOLOGY, 2019, 卷号: 10, 页码: 11
作者:
Wang, Dingyan
;
Cui, Chen
;
Ding, Xiaoyu
;
Xiong, Zhaoping
;
Zheng, Mingyue
收藏
  |  
浏览/下载:55/0
  |  
提交时间:2020/07/01
virtual screening
target-specific scoring function
deep learning
drug discovery
DUD-E
Artificial intelligence in drug design
期刊论文
SCIENCE CHINA-LIFE SCIENCES, 2018, 卷号: 61, 期号: 10, 页码: 1191-1204
作者:
Zhong, Feisheng
;
Xing, Jing
;
Li, Xutong
;
Liu, Xiaohong
;
Fu, Zunyun
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2019/01/08
drug design
artificial intelligence
deep learning
QSAR
ADME/T
Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies
期刊论文
MEDICINAL RESEARCH REVIEWS, 2018, 卷号: 38, 期号: 3, 页码: 914-950
作者:
Zheng, Mingyue
;
Zhao, Jihui
;
Cui, Chen
;
Fu, Zunyun
;
Li, Xutong
收藏
  |  
浏览/下载:42/0
  |  
提交时间:2019/01/08
ADMET
chemical biology
drug design
in silico
lead optimization
molecular dynamics
polypharmacology
virtual screening
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