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期刊论文 [21]
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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:57/0
  |  
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
The Impact of Protein Structure and Sequence Similarity on the Accuracy of Machine-Learning Scoring Functions for Binding Affinity Prediction
期刊论文
BIOMOLECULES, 2018, 卷号: 8
作者:
Li, Hongjian
;
Peng, Jiangjun
;
Leung, Yee
;
Leung, Kwong-Sak
;
Wong, Man-Hon
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/11/26
molecular docking
binding affinity prediction
scoring function
machine learning
Reoptimized UNRES Potential for Protein Model Quality Assessment
期刊论文
GENES, 2018, 卷号: 9, 期号: 12, 页码: 601
作者:
Faraggi, E
;
Krupa, P
;
Mozolewska, MA
;
Liwo, A
;
Kloczkowski, A
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/07/19
RESIDUE FORCE-FIELD
KNOWLEDGE-BASED POTENTIALS
ACCESSIBLE SURFACE-AREA
STRUCTURE PREDICTION
MOLECULAR-DYNAMICS
STATISTICAL POTENTIALS
STRUCTURE SIMULATIONS
POLYPEPTIDE-CHAINS
SCORING FUNCTION
WEB SERVER
Molecular docking for drug discovery and development: a widely used approach but far from perfect
期刊论文
FUTURE MEDICINAL CHEMISTRY, 2016, 卷号: 8, 期号: 14
作者:
Wang, Guimin
;
Zhu, Weiliang
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2019/01/08
covalent binding
free energy
molecular docking
scoring function
solvent molecule
structural flexibility
thermodynamics and kinetics
A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions
期刊论文
JOURNAL OF MOLECULAR MODELING, 2015, 卷号: 21, 期号: 6
作者:
Yang, Zhuo
;
Liu, Yingtao
;
Chen, Zhaoqiang
;
Xu, Zhijian
;
Shi, Jiye
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2019/01/08
Halogen bonding
sigma-hole
Protein-ligand interaction
Quantum mechanics
Scoring function
Force fields and scoring functions for carbohydrate simulation
期刊论文
CARBOHYDRATE RESEARCH, 2015, 卷号: 401, 页码: 73-81
作者:
Xiong, Xiuming
;
Chen, Zhaoqiang
;
Cossins, Benjamin P.
;
Xu, Zhijian
;
Shao, Qiang
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2019/01/08
Carbohydrate force field
Scoring function
Simulation
Drug design
Carbohydrate-protein interaction
A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions
期刊论文
JOURNAL OF MOLECULAR MODELING, 2015, 卷号: 21, 期号: 6, 页码: 138-138
作者:
Yang, Z
;
Liu, YT
;
Chen, ZQ
;
Xu, ZJ
;
Shi, JY
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2015/07/22
Halogen bonding
sigma-hole
Protein-ligand interaction
Quantum mechanics
Scoring function
MoDock: A multi-objective strategy improves the accuracy for molecular docking
期刊论文
ALGORITHMS FOR MOLECULAR BIOLOGY, 2015, 卷号: 10, 页码: 8
作者:
Gu, Junfeng
;
Yang, Xu
;
Kang, Ling
;
Wu, Jinying
;
Wang, Xicheng
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/09
Multi-objective
Molecular docking
Scoring function
Optimization
A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions
期刊论文
JOURNAL OF MOLECULAR MODELING, 2013, 卷号: 19, 期号: 11, 页码: 5015-5030
作者:
Liu, Yingtao
;
Xu, Zhijian
;
Yang, Zhuo
;
Chen, Kaixian
;
Zhu, Weiliang
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2019/01/08
Halogen bonding
Knowledge-based scoring function
Potential of mean forces
Protein-ligand interaction
sigma-hole
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