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科研机构
上海药物研究所 [28]
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期刊论文 [28]
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2021 [2]
2020 [2]
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Facing small and biased data dilemma in drug discovery with enhanced federated learning approaches
期刊论文
SCIENCE CHINA-LIFE SCIENCES, 2021, 页码: 11
作者:
Xiong, Zhaoping
;
Cheng, Ziqiang
;
Lin, Xinyuan
;
Xu, Chi
;
Liu, Xiaohong
收藏
  |  
浏览/下载:45/0
  |  
提交时间:2021/11/04
federated learning
drug discovery
FedAMP
Non-IID data
Molecular Dynamics Simulations Reveal the Modulated Mechanism of STING Conformation
期刊论文
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2021, 页码: 15
作者:
Chen, Li
;
Zhao, Shuang
;
Zhu, Yanyan
;
Liu, Yongsheng
;
Li, Huiyu
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2021/08/17
STING
Small molecule
Binding site
Modulated mechanism
Molecular dynamics simulation
pi-pi stacking interaction
Helix Matrix Transformation Combined With Convolutional Neural Network Algorithm for Matrix-Assisted Laser Desorption Ionization-Time of Flight Mass Spectrometry-Based Bacterial Identification
期刊论文
FRONTIERS IN MICROBIOLOGY, 2020, 卷号: 11, 页码: 10
作者:
Ling, Jin
;
Li, Gaomin
;
Shao, Hong
;
Wang, Hong
;
Yin, Hongrui
收藏
  |  
浏览/下载:124/0
  |  
提交时间:2020/12/24
matrix-assisted laser desorption ionization-time of flight mass spectrometry
bacterial identification
helix matrix transformation
convolutional neural network
algorithm study
MSpectraAI: a powerful platform for deciphering proteome profiling of multi-tumor mass spectrometry data by using deep neural networks
期刊论文
BMC BIOINFORMATICS, 2020, 卷号: 21, 期号: 1, 页码: 15
作者:
Wang, Shisheng
;
Zhu, Hongwen
;
Zhou, Hu
;
Cheng, Jingqiu
;
Yang, Hao
收藏
  |  
浏览/下载:54/0
  |  
提交时间:2020/12/24
Raw mass spectrometry data
Proteome profiling
Feature swath extraction
Deep neural networks
Multi-tumor types
Leave-one-out cross prediction strategy
KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules
期刊论文
BIOINFORMATICS, 2019, 卷号: 35, 期号: 24, 页码: 5354-5356
作者:
Li, Zhaojun
;
Li, Xutong
;
Liu, Xiaohong
;
Fu, Zunyun
;
Xiong, Zhaoping
收藏
  |  
浏览/下载:79/0
  |  
提交时间:2020/07/01
CHARMM-GUI DEER facilitator for spin-pair distance distribution calculations and preparation of restrained-ensemble molecular dynamics simulations
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 页码: 6
作者:
Qi, Yifei
;
Lee, Jumin
;
Cheng, Xi
;
Shen, Rong
;
Islam, Shahidul M.
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2020/07/01
MDDS simulation
reMD simulation
spin label
EPR
DEER
CHARMM-GUI
PTMiner: Localization and Quality Control of Protein Modifications Detected in an Open Search and Its Application to Comprehensive Post-translational Modification Characterization in Human Proteome
期刊论文
MOLECULAR & CELLULAR PROTEOMICS, 2019, 卷号: 18, 期号: 2, 页码: 391-405
作者:
An, Zhiwu
;
Zhai, Linhui
;
Ying, Wantao
;
Qian, Xiaohong
;
Gong, Fuzhou
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2020/07/01
PTMiner: localization and quality control of protein modifications detected in an open search and its application to comprehensive PTM characterization in human proteome
期刊论文
Molecular & cellular proteomics : MCP, 2018
作者:
An, Zhi-Wu
;
Zhai, Linhui
;
Ying, Wantao
;
Qian, Xiaohong
;
Gong, Fuzhong
收藏
  |  
浏览/下载:80/0
  |  
提交时间:2019/01/08
Recent Trends and Applications of Molecular Modeling in GPCR-Ligand Recognition and Structure-Based Drug Design
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2018, 卷号: 19, 期号: 7
作者:
Yuan, Xiaojing
;
Xu, Yechun
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2019/01/08
GPCR
receptor-ligand recognition
drug design
molecular modeling
molecular dynamics
docking
binding affinity
binding pathway
Parallelization of Molecular Docking: A Review
期刊论文
CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2018, 卷号: 18, 期号: 12, 页码: 1015-1028
作者:
Dong, Dong
;
Xu, Zhijian
;
Wu, Zhong
;
Peng, Shaoliang
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2019/01/08
Molecular docking
virtual screening
high-performance computing
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