Prediction of compounds' biological function (metabolic pathways) based on functional group composition
文献类型：期刊论文
| 作者 | Cai, Yu-Dong1,2; Qian, Ziliang3,4; Lu, Lin5; Feng, Kai-Yan2; Meng, Xin1; Niu, Bing6; Zhao, Guo-Dong1; Lu, Wen-Cong6 |
| 刊名 | Molecular diversity
 |
| 出版日期 | 2008-05-01 |
| 卷号 | 12期号:2页码:131-137 |
| 关键词 | Compound Biological functions Nearest neighbor algorithm Functional group composition Metabolic pathway |
| ISSN号 | 1381-1991 |
| DOI | 10.1007/s11030-008-9085-9 |
| 通讯作者 | Cai, yu-dong(cyd@picb.ac.cn) |
| 英文摘要 | Efficient in silico screening approaches may provide valuable hints on biological functions of the compound-candidates, which could help to screen functional compounds either in basic researches on metabolic pathways or drug discovery. here, we introduce a machine learning method (nearest neighbor algorithm) based on functional group composition of compounds to the analysis of metabolic pathways. this method can quickly map small chemical molecules to the metabolic pathway that they likely belong to. a set of 2,764 compounds from 11 major classes of metabolic pathways were selected for study. the overall prediction rate reached 73.3%, indicating that functional group composition of compounds was really related to their biological metabolic functions. |
| WOS关键词 | AMINO-ACID-COMPOSITION ; DOMAIN COMPOSITION ; PROTEIN LOCALIZATION ; WEB SERVER ; METABONOMICS ; SYSTEMS ; GENE |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry ; Pharmacology & Pharmacy |
| WOS类目 | Biochemistry & Molecular Biology ; Chemistry, Applied ; Chemistry, Medicinal ; Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000258675500006 |
| 出版者 | SPRINGER |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2384944 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Cai, Yu-Dong |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Biol Sci, CAS MPG Partner Inst Computat Biol, Shanghai 200072, Peoples R China 2.Univ Manchester, Inst Sci & Technol, Dept Math, Manchester M60 1QD, Lancs, England 3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China 4.Chinese Acad Sci, Bioinformat Ctr, Key Lab Mol Syst Biol, Shanghai Inst Biol Sci, Shanghai 200031, Peoples R China 5.Shanghai Jiao Tong Univ, Dept Biomed Engn, Shanghai 200240, Peoples R China 6.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cai, Yu-Dong,Qian, Ziliang,Lu, Lin,et al. Prediction of compounds' biological function (metabolic pathways) based on functional group composition[J]. Molecular diversity,2008,12(2):131-137. |
| APA | Cai, Yu-Dong.,Qian, Ziliang.,Lu, Lin.,Feng, Kai-Yan.,Meng, Xin.,...&Lu, Wen-Cong.(2008).Prediction of compounds' biological function (metabolic pathways) based on functional group composition.Molecular diversity,12(2),131-137. |
| MLA | Cai, Yu-Dong,et al."Prediction of compounds' biological function (metabolic pathways) based on functional group composition".Molecular diversity 12.2(2008):131-137. |
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来源：中国科学院大学
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