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北京大学 [3]
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上海药物研究所 [1]
昆明植物研究所 [1]
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武汉物理与数学研究所 [1]
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期刊论文 [9]
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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
Ensemble docking-based virtual screening toward identifying inhibitors against Wee1 kinase
期刊论文
FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 15, 页码: 1889-1906
作者:
Li, Yaping
;
Wu, Dong-mei
;
Kong, Ling-mei
;
Zhang, Shuqun
;
Du, Haibo
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2020/03/26
bioassay
ensemble docking
scoring function
virtual screening
Wee1 inhibitors
Calcium accelerates SNARE-mediated lipid mixing through modulating alpha-synuclein membrane interaction
期刊论文
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 2018, 卷号: 1860, 期号: 9, 页码: 1848-1853
作者:
Zhang, Zeting
;
Jiang, Xin
;
Xu, Danrui
;
Zheng, Wenwen
;
Liu, Maili
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2018/11/05
Alpha-synuclein
Ca2++
Nmr Spectroscopy
Membrane Binding
Snare-mediated Membrane Fusion
Conformation switching of AIM2 PYD domain revealed by NMR relaxation and MD simulation
期刊论文
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 2016
Wang, Haobo
;
Yang, Lijiang
;
Niu, Xiaogang
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
AIM2
PYD
NMR
MD
Conformation exchange
MAGNETIC-RESONANCE RELAXATION
MODEL-FREE APPROACH
INFLAMMASOME
DNA
MACROMOLECULES
INFORMATION
ACTIVATION
MECHANISMS
SELECTION
SOFTWARE
Multiscale evaluation of pore curvature effects on protein structure in nanopores
期刊论文
JOURNAL OF MATERIALS CHEMISTRY B, 2014, 卷号: 2, 期号: 13, 页码: 1770-1778
作者:
Hao, Dong-Xia
;
Huang, Yong-Dong
;
Wang, Kang
;
Wei, Yu-Ping
;
Zhou, Wei-Qing
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2014/05/06
hydrophobic interaction chromatography
liquid-chromatography
silica
nanoparticles
porous microspheres
globular-proteins
binding behavior
adsorption
lysozyme
stability
size
Identifying Allosteric Binding Sites in Proteins with a Two-State G(o)over-bar Model for Novel Allosteric Effector Discovery
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 卷号: 8, 期号: 8, 页码: 2962-2971
作者:
Qi, Yifei
;
Wang, Qian
;
Tang, Bo
;
Lai, Luhua
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2019/04/09
Identifying Allosteric Binding Sites in Proteins with a Two-State G(o)over-bar Model for Novel Allosteric Effector Discovery
期刊论文
journal of chemical theory and computation, 2012
Qi, Yifei
;
Wang, Qian
;
Tang, Bo
;
Lai, Luhua
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
LOCAL MOTIONS
D-3-PHOSPHOGLYCERATE DEHYDROGENASE
MOLECULAR-DYNAMICS
SUBSTRATE-BINDING
POPULATION-SHIFT
ENERGY LANDSCAPE
DRUG DISCOVERY
NETWORK MODEL
INHIBITION
KINASE
Multiple-Targeting and Conformational Selection in the Estrogen Receptor: Computation and Experiment
期刊论文
CHEMICAL BIOLOGY & DRUG DESIGN, 2011, 卷号: 78, 期号: 1
作者:
Yuan, Peng
;
Liang, Kaiwei
;
Ma, Buyong
;
Zheng, Nan
;
Nussinov, Ruth
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/05
conformational ensemble
conformational selection
docking
phytoestrogen
SERMs
two-state theory
A fast protein-ligand docking algorithm based on hydrogen bond matching and surface shape complementarity
期刊论文
journal of molecular modeling, 2010
Luo, Wenjia
;
Pei, Jianfeng
;
Zhu, Yushan
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
Combinatorial optimization
Docking
Hydrogen bond matching
Virtual screening
INCREMENTAL CONSTRUCTION ALGORITHM
MOLECULAR DOCKING
BINDING-AFFINITY
FLEXIBLE DOCKING
GENETIC ALGORITHM
AUTOMATED DOCKING
SCORING FUNCTIONS
DESIGN
SEARCH
VALIDATION
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