Suppr超能文献

fpocket:用于蛋白质集口袋检测和跟踪的在线工具。

fpocket: online tools for protein ensemble pocket detection and tracking.

机构信息

Departament de Fisicoquimica and Institut de Biomedicina, Facultat de Farmacia, Universitat de Barcelona, 08028, Barcelona, Spain.

出版信息

Nucleic Acids Res. 2010 Jul;38(Web Server issue):W582-9. doi: 10.1093/nar/gkq383. Epub 2010 May 16.

Abstract

Computational small-molecule binding site detection has several important applications in the biomedical field. Notable interests are the identification of cavities for structure-based drug discovery or functional annotation of structures. fpocket is a small-molecule pocket detection program, relying on the geometric alpha-sphere theory. The fpocket web server allows: (i) candidate pocket detection--fpocket; (ii) pocket tracking during molecular dynamics, in order to provide insights into pocket dynamics--mdpocket; and (iii) a transposition of mdpocket to the combined analysis of homologous structures--hpocket. These complementary online tools allow to tackle various questions related to the identification and annotation of functional and allosteric sites, transient pockets and pocket preservation within evolution of structural families. The server and documentation are freely available at http://bioserv.rpbs.univ-paris-diderot.fr/fpocket.

摘要

计算小分子结合位点检测在生物医学领域有几个重要的应用。值得注意的是,基于结构的药物发现或结构的功能注释的空腔识别。fpocket 是一个小分子口袋检测程序,依赖于几何 alpha-sphere 理论。fpocket 网络服务器允许:(i)候选口袋检测 - fpocket;(ii)分子动力学过程中的口袋跟踪,以便深入了解口袋动态 - mdpocket;以及(iii)将 mdpocket 转换为同源结构的联合分析 - hpocket。这些互补的在线工具可以解决与功能和变构位点、瞬态口袋以及结构家族进化过程中口袋保存相关的各种问题。服务器和文档可在 http://bioserv.rpbs.univ-paris-diderot.fr/fpocket 免费获得。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/22c5/2896101/c1649b51df02/gkq383f1.jpg

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验