Analysis of a Drug Target-Based Classification System Using Molecular Descriptors

doi:10.2174/1386207319666151110122335

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 药物发现与设计中心

	Analysis of a Drug Target-Based Classification System Using Molecular Descriptors
	Lu, Jing 1; Zhang, Pin 2; Bi, Yi 1; Luo, Xiaomin3
刊名	COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
	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
DOI	10.2174/1386207319666151110122335
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.
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
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry ; Pharmacology & Pharmacy
语种	英语
出版者	BENTHAM SCIENCE PUBL LTD
WOS记录号	WOS:000372103100005
内容类型	期刊论文
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.