Specificity quantification of biomolecular recognition and its implication for drug discovery
文献类型：期刊论文
| 作者 | Yan ZQ ; Wang J |
| 刊名 | scientific reports
 |
| 出版日期 | 2012 |
| 卷号 | 2页码:文献号: 309 |
| 关键词 | STATISTICAL-MECHANICS MOLECULAR RECOGNITION ENERGY LANDSCAPE MEAN FORCE PROTEIN PREDICTION DOCKING POTENTIALS DESIGN PRINCIPLES |
| ISSN号 | 2045-2322 |
| 通讯作者 | wang j |
| 中文摘要 | highly efficient and specific biomolecular recognition requires both affinity and specificity. previous quantitative descriptions of biomolecular recognition were mostly driven by improving the affinity prediction, but lack of quantification of specificity. we developed a novel method spa (specificity and affinity) based on our funneled energy landscape theory. the strategy is to simultaneously optimize the quantified specificity of the "native" protein-ligand complex discriminating against "non-native" binding modes and the affinity prediction. the benchmark testing of spa shows the best performance against 16 other popular scoring functions in industry and academia on both prediction of binding affinity and "native" binding pose. for the target cox-2 of nonsteroidal anti-inflammatory drugs, spa successfully discriminates the drugs from the diversity set, and the selective drugs from non-selective drugs. the remarkable performance demonstrates that spa has significant potential applications in identifying lead compounds for drug discovery. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000301441400001 |
| 公开日期 | 2013-10-09 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48844]  |
| 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 | Yan ZQ,Wang J. Specificity quantification of biomolecular recognition and its implication for drug discovery[J]. scientific reports,2012,2:文献号: 309. |
| APA | Yan ZQ,&Wang J.(2012).Specificity quantification of biomolecular recognition and its implication for drug discovery.scientific reports,2,文献号: 309. |
| MLA | Yan ZQ,et al."Specificity quantification of biomolecular recognition and its implication for drug discovery".scientific reports 2(2012):文献号: 309. |
入库方式： OAI收割
来源：长春应用化学研究所
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