Quantifying intrinsic specificity: A potential complement to affinity in drug screening
文献类型：期刊论文
| 作者 | Wang J ; Zheng X ; Yang Y ; Drueckhammer D ; Yang W ; Verkhivker G ; Wang E |
| 刊名 | physical review letters
 |
| 出版日期 | 2007 |
| 卷号 | 99期号:19页码:文献编号：198101 |
| 关键词 | ENERGY LANDSCAPES AUTOMATED DOCKING RECOGNITION BIOLOGY INHIBITORS PROTEINS FUNNELS |
| ISSN号 | 0031-9007 |
| 通讯作者 | wang j |
| 中文摘要 | we report here the investigation of a novel description of specificity in protein-ligand binding based on energy landscape theory. we define a new term, intrinsic specificity ratio (isr), which describes the level of discrimination in binding free energies of the native basin for a protein-ligand complex from the weaker binding states of the same ligand. we discuss the relationship between the intrinsic specificity we defined here and the conventional definition of specificity. in a docking study of molecules with the enzyme cox-2, we demonstrate a statistical correspondence between isr value and geometrical shapes of the small molecules binding to cox-2. we further observe that the known selective (nonselective) inhibitors of cox-2 have higher (lower) isr values. we suggest that intrinsic specificity ratio may be a useful new criterion and a complement to affinity in drug screening and in searching for potential drug lead compounds. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000250810500071 |
| 公开日期 | 2010-07-13 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/13095]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Wang J,Zheng X,Yang Y,et al. Quantifying intrinsic specificity: A potential complement to affinity in drug screening[J]. physical review letters,2007,99(19):文献编号：198101. |
| APA | Wang J.,Zheng X.,Yang Y.,Drueckhammer D.,Yang W.,...&Wang E.(2007).Quantifying intrinsic specificity: A potential complement to affinity in drug screening.physical review letters,99(19),文献编号：198101. |
| MLA | Wang J,et al."Quantifying intrinsic specificity: A potential complement to affinity in drug screening".physical review letters 99.19(2007):文献编号：198101. |
入库方式： OAI收割
来源：长春应用化学研究所
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