中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 上海药物研究所
  3. 中国科学院上海药物研究所
  4. 药物发现与设计中心
Analysis of a Drug Target-Based Classification System Using Molecular Descriptors

文献类型：期刊论文

作者Lu, Jing1; Zhang, Pin2; Bi, Yi1; Luo, Xiaomin3
刊名COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
出版日期2016
卷号19期号:2页码:129-135
关键词Drug-target interaction molecular descriptors maximum relevance minimum redundancy incremental feature selection nearest neighbor algorithm
ISSN号1386-2073
DOI10.2174/1386207319666151110122335
文献子类Article
英文摘要Drug-target interaction is an important topic in drug discovery and drug repositioning. KEGG database offers a drug annotation and classification using a target-based classification system. In this study, we gave an investigation on five target-based classes: (I) G protein-coupled receptors; (II) Nuclear receptors; (III) Ion channels; (IV) Enzymes; (V) Pathogens, using molecular descriptors to represent each drug compound. Two popular feature selection methods, maximum relevance minimum redundancy and incremental feature selection, were adopted to extract the important descriptors. Meanwhile, an optimal prediction model based on nearest neighbor algorithm was constructed, which got the best result in identifying drug target-based classes. Finally, some key descriptors were discussed to uncover their important roles in the identification of drug-target classes.
WOS关键词PROTEIN-PROTEIN INTERACTIONS ; STRUCTURE-PROPERTY RELATIONSHIP ; STRUCTURE-BASED DISCOVERY ; NEAREST-NEIGHBOR METHOD ; AMINO-ACID-COMPOSITION ; COMPOUND SIMILARITY ; BALABAN INDEX ; PREDICTION ; INHIBITORS ; IDENTIFICATION
资助项目Hi-TECH Research and Development Program of China[2012AA020308] ; National ST Major Project[2012ZX09301-001-002] ; Shandong Provincial Natural Science Foundation, China[ZR2015 HQ007]
WOS研究方向Biochemistry & Molecular Biology ; Chemistry ; Pharmacology & Pharmacy
语种英语
WOS记录号WOS:000372103100005
出版者BENTHAM SCIENCE PUBL LTD
源URL[http://119.78.100.183/handle/2S10ELR8/276241]  
专题药物发现与设计中心
中科院受体结构与功能重点实验室
新药研究国家重点实验室
通讯作者Lu, Jing; Luo, Xiaomin
作者单位1.Yantai Univ, Sch Pharm, Key Lab Mol Pharmacol & Evaluat, Minist Educ,Collaborat Innovat Ctr Adv Drug Deliv, Shandong 264005, Peoples R China;
2.Yantai Univ, Sch Pharm, Yantai 264005, Shandong, Peoples R China;
3.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Lu, Jing,Zhang, Pin,Bi, Yi,et al. Analysis of a Drug Target-Based Classification System Using Molecular Descriptors[J]. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING,2016,19(2):129-135.
APA Lu, Jing,Zhang, Pin,Bi, Yi,&Luo, Xiaomin.(2016).Analysis of a Drug Target-Based Classification System Using Molecular Descriptors.COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING,19(2),129-135.
MLA Lu, Jing,et al."Analysis of a Drug Target-Based Classification System Using Molecular Descriptors".COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING 19.2(2016):129-135.

入库方式： OAI收割

来源：上海药物研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。