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科研机构
北京大学 [15]
内容类型
期刊论文 [14]
其他 [1]
发表日期
2013 [3]
2012 [3]
2009 [1]
2007 [4]
2006 [3]
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专题:北京大学
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Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines
期刊论文
journal of cheminformatics, 2013
Tian, Sheng
;
Li, Youyong
;
Wang, Junmei
;
Xu, Xiaojie
;
Xu, Lei
;
Wang, Xiaohong
;
Chen, Lei
;
Hou, Tingjun
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/11
Scaffold
Drug-likeness
Traditional Chinese medicines
Murcko frameworks
Scaffold tree
Tree maps
CHEMICAL SPACE
STRUCTURE DATABASE
LIPID PEROXIDE
PRODUCTS
LIBRARIES
CLASSIFICATION
VISUALIZATION
EXPLORATION
ABSORPTION
DIVERSITY
Modeling Compound-Target Interaction Network of Traditional Chinese Medicines for Type II Diabetes Mellitus: Insight for Polypharmacology and Drug Design
期刊论文
journal of chemical information and modeling, 2013
Tian, Sheng
;
Li, Youyong
;
Li, Dan
;
Xu, Xiaojie
;
Wang, Junmei
;
Zhang, Qian
;
Hou, Tingjun
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/11
GLYCATION END-PRODUCTS
ALDOSE REDUCTASE
NATURAL-PRODUCTS
INHIBITORY-ACTIVITY
PHENOLIC-COMPOUNDS
LIPID PEROXIDE
HUMAN-DISEASE
RISK-FACTORS
DISCOVERY
GLYCOSIDES
Platelet Aggregation Pathway Network-Based Approach for Evaluating Compounds Efficacy
期刊论文
evidence based complementary and alternative medicine, 2013
Gu, Jiangyong
;
Li, Qian
;
Chen, Lirong
;
Li, Youyong
;
Hou, Tingjun
;
Yuan, Gu
;
Xu, Xiaojie
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/10
SYSTEMS BIOLOGY
DRUG DISCOVERY
ANTIPLATELET TARGETS
STRATEGIES
EFFICIENT
AGENTS
TOOL
DFT study of cobalt porphyrin complex for living radical polymerization of olefins
期刊论文
computational and theoretical chemistry, 2012
Dong, Huilong
;
Hou, Tingjun
;
Zhao, Yaguang
;
Fu, Xuefeng
;
Li, Youyong
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
Cobalt complexes
Living radical polymerization
Bond dissociation energy
Transition state
DFT
POLYATOMIC-MOLECULES
ORGANIC RADICALS
CHAIN TRANSFER
VINYL-ACETATE
ACRYLATES
DENSITY
WATER
ACID
Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines
期刊论文
journal of cheminformatics, 2012
Shen, Mingyun
;
Tian, Sheng
;
Li, Youyong
;
Li, Qian
;
Xu, Xiaojie
;
Wang, Junmei
;
Hou, Tingjun
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
Drug-likeness
Traditional Chinese medicines
Principal component analysis (PCA)
Property distribution
Molecular properties
ADME EVALUATION
AQUEOUS SOLUBILITY
STRUCTURE DATABASE
DISCOVERY
PREDICTION
CLASSIFICATION
ABSORPTION
CHEMISTRY
PRODUCTS
NONDRUGS
Drug-likeness Analysis of Traditional Chinese Medicines: Prediction of Drug-likeness Using Machine Learning Approaches
期刊论文
molecular pharmaceutics, 2012
Tian, Sheng
;
Wang, Junmei
;
Li, Youyong
;
Xu, Xiaojie
;
Hou, Tingjun
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/12
drug-likeness
traditional Chinese medicine (TCM)
naive Bayesian classification
recursive partitioning
machine learning
K-ATP CHANNELS
STRUCTURE DATABASE
Y-26763 PROTECTS
NATURAL-PRODUCTS
METAL-COMPLEXES
ADME EVALUATION
CLASSIFICATION
DISCOVERY
INHIBITORS
LIBRARIES
Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas
期刊论文
journal of chemical information and modeling, 2009
Wang, Junmei
;
Hou, Tingjun
;
Xu, Xiaojie
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2015/11/12
CARBONIC-ANHYDRASE INHIBITORS
DRUG DISCOVERY
ORGANIC-COMPOUNDS
STRUCTURE REPRESENTATION
MOLECULAR-STRUCTURE
ADME EVALUATION
MODELS
PERMEABILITY
ABSORPTION
PRODRUGS
ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification
期刊论文
journal of chemical information and modeling, 2007
Hou, Tingjun
;
Wang, Junmei
;
Zhang, Wei
;
Xu, Xiaojie
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/12
HUMAN INTESTINAL-ABSORPTION
POLAR SURFACE-AREA
CACO-2 CELL-LINE
MOLECULAR CONNECTIVITY
GENETIC ALGORITHMS
PERMEABILITY
HUMANS
QSAR
DESCRIPTORS
PERMEATION
Fast approaches for molecular polarizability calculations
期刊论文
journal of physical chemistry a, 2007
Wang, Junmei
;
Xie, Xiang-Qun
;
Hou, Tingjun
;
Xu, Xiaojie
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/12
GENETIC ALGORITHMS
DIPOLE INTERACTION
ORGANIC-COMPOUNDS
EMPIRICAL-METHOD
QSPR MODELS
PREDICTION
COEFFICIENT
SOLUBILITY
DOCKING
Development of reliable aqueous solubility models and their application in druglike analysis
期刊论文
journal of chemical information and modeling, 2007
Wang, Junmei
;
Krudy, George
;
Hou, Tingjun
;
Zhang, Wei
;
Holland, George
;
Xu, Xiaojie
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2015/11/12
ORGANIC-COMPOUNDS
STRUCTURE REPRESENTATION
MOLECULAR-STRUCTURE
ADME EVALUATION
PREDICTION
DISCOVERY
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