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Dark Suite:一个用于计算机辅助药物设计的综合工具箱。

Dark Suite: a comprehensive toolbox for computer-aided drug design.

作者信息

Papakonstantinou Eleni, Megalooikonomou Vasileios, Vlachakis Dimitrios

机构信息

Laboratory of Genetics, Department of Biotechnology, School of Food, Biotechnology and Development, Agricultural University of Athens, Athens, Greece.

Lab of Molecular Endocrinology, Center of Clinical, Experimental Surgery and Translational Research, Biomedical Research Foundation of the Academy of Athens, Athens, Greece.

出版信息

EMBnet J. 2020;25. doi: 10.14806/ej.25.0.928. Epub 2020 Mar 13.

Abstract

Dark Suite is a complete interactive software pipeline aiming to exploit the advantages of free software and modern programming. Besides two commands (installation and opening) on the command line, the handling and the program operation is done through a user's friendly interface. This platform has a central graphical interface which allows the user to choose in what computational tool to work. Each computational tool has an interface. Dark Suite combines the functions of other programmes to create a pipeline for high-quality secondary effects through a friendly user interface. It is made to run on GNU / Linux distributions and its interface was built using JAVA to seamlessly integrate scientific tools written in Perl, Java, R and Python.

摘要

Dark Suite是一个完整的交互式软件管道,旨在利用自由软件和现代编程的优势。除了命令行上的两个命令(安装和打开)外,处理和程序操作通过用户友好界面完成。该平台有一个中央图形界面,允许用户选择使用何种计算工具。每个计算工具都有一个界面。Dark Suite通过友好的用户界面结合其他程序的功能,创建一个用于高质量二次效应的管道。它设计用于在GNU / Linux发行版上运行,其界面使用JAVA构建,以无缝集成用Perl、Java、R和Python编写的科学工具。

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本文引用的文献

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LigBuilder 2: a practical de novo drug design approach. LigBuilder 2:一种实用的从头药物设计方法。
J Chem Inf Model. 2011 May 23;51(5):1083-91. doi: 10.1021/ci100350u. Epub 2011 May 3.
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