...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Source Code for Biology Medicine >Dockres: a computer program that analyzes the output of virtual screening of small molecules
【24h】

Dockres: a computer program that analyzes the output of virtual screening of small molecules

机译：Dockres：一种计算机程序，用于分析小分子虚拟筛选的输出

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

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.
机译：背景技术本文介绍了一种名为Dockres的计算机程序，该程序旨在分析和总结虚拟筛选小分子的结果。该程序补充有支持筛选过程的实用程序。在这些实用程序中，最重要的是可以在大量处理器上并行运行化学库虚拟筛选的脚本。方法Dockres及其一些支持实用程序写为Fortran-77。其他实用程序被编写为C-shell脚本。它们支持并行执行筛选。该程序的当前实现使用Autodock-3和Autodock-4处理虚拟筛选，但可以扩展为与其他程序的输出一起使用。结果通过Dockres进行的虚拟筛选分析得出了活性和选择性铅化合物。结论Dockres在作者的实验室以及其他实验室中促进并增强了虚拟筛选的分析。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号