Dockres：一个分析小分子虚拟筛选输出结果的计算机程序。
Dockres: a computer program that analyzes the output of virtual screening of small molecules.
作者信息
Mezei Mihaly, Zhou Ming-Ming
机构信息
Department of Structural and Chemical Biology, Mount Sinai School of Medicine, One Gustave L Levy Place, New York, New York 10029, USA.
出版信息
Source Code Biol Med. 2010 Jan 14;5:2. doi: 10.1186/1751-0473-5-2.
BACKGROUND
This paper describes a computer program named Dockres that is designed to analyze and summarize results of virtual screening of small molecules. The program is supplemented with utilities that support the screening process. Foremost among these utilities are scripts that run the virtual screening of a chemical library on a large number of processors in parallel.
METHODS
Dockres and some of its supporting utilities are written Fortran-77; other utilities are written as C-shell scripts. They support the parallel execution of the screening. The current implementation of the program handles virtual screening with Autodock-3 and Autodock-4, but can be extended to work with the output of other programs.
RESULTS
Analysis of virtual screening by Dockres led to both active and selective lead compounds.
CONCLUSIONS
Analysis of virtual screening was facilitated and enhanced by Dockres in both the authors' laboratories as well as laboratories elsewhere.
背景
本文介绍了一个名为Dockres的计算机程序，该程序旨在分析和总结小分子虚拟筛选的结果。该程序还配备了支持筛选过程的实用工具。这些实用工具中最重要的是能够在大量处理器上并行运行化学库虚拟筛选的脚本。
方法
Dockres及其一些支持实用工具是用Fortran - 77编写的；其他实用工具则编写为C-shell脚本。它们支持筛选的并行执行。该程序的当前实现可处理使用Autodock - 3和Autodock - 4进行的虚拟筛选，但也可扩展以处理其他程序的输出。
结果
通过Dockres对虚拟筛选的分析产生了活性和选择性先导化合物。
结论
在作者的实验室以及其他地方的实验室中，Dockres都有助于并增强了对虚拟筛选的分析。
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