Computational Screening for Active Compounds Targeting Protein Sequences: Methodology and Experimental Validation
文献类型：期刊论文
| 作者 | Wang, Fei1; Liu, Dongxiang1 ; Wang, Heyao1; Luo, Cheng1; Zheng, Mingyue1; Liu, Hong1; Zhu, Weiliang1; Luo, Xiaomin1; Zhang, Jian3; Jiang, Hualiang1,2
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| 刊名 | JOURNAL OF CHEMICAL INFORMATION AND MODELING
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| 出版日期 | 2011-11 |
| 卷号 | 51期号:11页码:2821-2828 |
| ISSN号 | 1549-9596 |
| DOI | 10.1021/ci200264h |
| 文献子类 | Article |
| 英文摘要 | The three-dimensional (3D) structures of most protein targets have not been determined so far, with many of them not even having a known ligand, a truly general method to predict ligand-protein interactions in the absence of three-dimensional information would be of great potential value in drug discovery. Using the support vector machine (SVM) approach, we constructed a model for predicting ligand-protein interaction based only on the primary sequence of proteins and the structural features of small molecules. The model, trained by using 15 000 ligand-protein interactions between 626 proteins and over 10 000 active compounds, was successfully used in discovering nine novel active compounds for four pharmacologically important targets (i.e., GPR40, SIRT1, p38, and GSK-3 beta). To our knowledge, this is the first example of a successful sequence-based virtual screening campaign, demonstrating that our approach has the potential to discover, with a single model, active ligands for any protein. |
| WOS关键词 | CHEMOGENOMICS APPROACH ; SMALL-MOLECULE ; PREDICTION ; VECTOR ; DESCRIPTORS ; INFORMATION ; ACIDS |
| 资助项目 | National Natural Science Foundation of China[21021063] ; National Natural Science Foundation of China[91029704] ; National Natural Science Foundation of China[21002062] ; National Natural Science Foundation of China[207201020402] ; State Key Program of Basic Research of China[2009CB918502] ; Shanghai PuJiang Program[10PJ406800] ; National ST Major Project[2009ZX09501-001] ; National ST Major Project[2009ZX09301-001] |
| WOS研究方向 | Pharmacology & Pharmacy ; Chemistry ; Computer Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000297275000004 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278348]  |
| 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 药物化学研究室 药理学第三研究室 |
| 通讯作者 | Zhang, Jian |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai Inst Biol Sci, State Key Lab Drug Res,Drug Discovery & Design Ct, Shanghai 201203, Peoples R China; 2.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China 3.Shanghai Jiao Tong Univ, Chinese Minist Educ, Key Lab Cell Differentiat & Apoptosis, Dept Pathophysiol,Sch Med, Shanghai 200025, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Wang, Fei,Liu, Dongxiang,Wang, Heyao,et al. Computational Screening for Active Compounds Targeting Protein Sequences: Methodology and Experimental Validation[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING,2011,51(11):2821-2828. |
| APA | Wang, Fei.,Liu, Dongxiang.,Wang, Heyao.,Luo, Cheng.,Zheng, Mingyue.,...&Jiang, Hualiang.(2011).Computational Screening for Active Compounds Targeting Protein Sequences: Methodology and Experimental Validation.JOURNAL OF CHEMICAL INFORMATION AND MODELING,51(11),2821-2828. |
| MLA | Wang, Fei,et al."Computational Screening for Active Compounds Targeting Protein Sequences: Methodology and Experimental Validation".JOURNAL OF CHEMICAL INFORMATION AND MODELING 51.11(2011):2821-2828. |
入库方式： OAI收割
来源：上海药物研究所
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