Knowledge-Based Scoring Functions in Drug Design. 1. Developing a Target-Specific Method for Kinase-Ligand Interactions
文献类型：期刊论文
| 作者 | Xue, Mengzhu; Zheng, Mingyue ; Xiong, Bing; Li, Yanlian; Jiang, Hualiang; Shen, Jingkang
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| 刊名 | JOURNAL OF CHEMICAL INFORMATION AND MODELING
 |
| 出版日期 | 2010-08 |
| 卷号 | 50期号:8页码:1378-1386 |
| ISSN号 | 1549-9596 |
| DOI | 10.1021/ci100182c |
| 文献子类 | Article |
| 英文摘要 | Protein kinases are attractive targets for therapeutic interventions in many diseases. Due to their importance in drug discovery, a kinase family-specific potential of mean force (PMF) scoring function, kinase-PMF, was developed to assess the binding of ATP-competitive kinase inhibitors. It is hypothesized that target-specific PMF scoring functions may achieve increased performance in scoring along with the growth of the PDB database. The kinase-PMF inherits the functions and atom types in PMF04 and uses a kinase data set of 872 complexes to derive the potentials. The performance of kinase-PMF was evaluated with an external test set containing 128 kinase crystal structures. We compared it with eight scoring functions commonly used in computer-aided drug design, either in terms of the retrieval rate of retrieving "right" conformations or a virtual screening study. The evaluation results clearly demonstrate that a target-specific scoring function is a promising way to improve prediction power in structure-based drug design compared with other general scoring functions. To provide this rescoring service for researchers, a publicly accessible Web site was established at http://202.127.30.184:8080/scoring/index.jsp. |
| WOS关键词 | MOLECULAR RECOGNITION ; GENETIC ALGORITHM ; CRYSTAL-STRUCTURE ; BINDING-AFFINITY ; FLEXIBLE DOCKING ; INHIBITORS ; RECEPTOR ; DATABASE ; CONFORMATIONS ; DESOLVATION |
| 资助项目 | National Science and Technology Major Project[2009ZX09501-010] ; State Key Program of Basic Research of China[009CB918502] ; Science and Technology Commission of Shanghai Municipality[08DZ1980200] |
| WOS研究方向 | Pharmacology & Pharmacy ; Chemistry ; Computer Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000281022300007 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278814]  |
| 专题 | 药物化学研究室 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 | Xiong, Bing |
| 作者单位 | Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xue, Mengzhu,Zheng, Mingyue,Xiong, Bing,et al. Knowledge-Based Scoring Functions in Drug Design. 1. Developing a Target-Specific Method for Kinase-Ligand Interactions[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING,2010,50(8):1378-1386. |
| APA | Xue, Mengzhu,Zheng, Mingyue,Xiong, Bing,Li, Yanlian,Jiang, Hualiang,&Shen, Jingkang.(2010).Knowledge-Based Scoring Functions in Drug Design. 1. Developing a Target-Specific Method for Kinase-Ligand Interactions.JOURNAL OF CHEMICAL INFORMATION AND MODELING,50(8),1378-1386. |
| MLA | Xue, Mengzhu,et al."Knowledge-Based Scoring Functions in Drug Design. 1. Developing a Target-Specific Method for Kinase-Ligand Interactions".JOURNAL OF CHEMICAL INFORMATION AND MODELING 50.8(2010):1378-1386. |
入库方式： OAI收割
来源：上海药物研究所
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