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CrossDocker：一种使用Autodock Vina进行交叉对接的工具。

CrossDocker: a tool for performing cross-docking using Autodock Vina.

作者信息

Shamsara Jamal

机构信息

Pharmaceutical Research Center, School of Pharmacy, Mashhad University of Medical Sciences, 91775-1365 Mashhad, Iran.

出版信息

Springerplus. 2016 Mar 17;5:344. doi: 10.1186/s40064-016-1972-4. eCollection 2016.

DOI:10.1186/s40064-016-1972-4
PMID:27652002
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4797978/
Abstract

BACKGROUND

Cross-docking is an approach to find the best holo structures among multiple structures available for a target protein.

RESULTS

CrossDocker significantly decreases the time needed for setting parameters and inputs for performing multiple dockings, data collection and subsequent analysis.

CONCLUSION

CrossDocker was written in Python language and is available as executable binary for Windows operating system. It is available at http://www.pharm-sbg.com. Some example data sets were also provided.

摘要

背景

交叉对接是一种在目标蛋白的多个可用结构中寻找最佳全原子结构的方法。

结果

CrossDocker显著减少了进行多次对接、数据收集及后续分析时设置参数和输入所需的时间。

结论

CrossDocker用Python语言编写，可作为适用于Windows操作系统的可执行二进制文件获取。可从http://www.pharm-sbg.com获取。还提供了一些示例数据集。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a20b/4797978/27c6ccf30ceb/40064_2016_1972_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a20b/4797978/850fcab00a7d/40064_2016_1972_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a20b/4797978/27c6ccf30ceb/40064_2016_1972_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a20b/4797978/850fcab00a7d/40064_2016_1972_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a20b/4797978/27c6ccf30ceb/40064_2016_1972_Fig2_HTML.jpg

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