Small-Molecule Library Screening by Docking with PyRx
Small-Molecule Library Screening by Docking with PyRx
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DOI：
10.1007/978-1-4939-2269-7_19
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发表时间：
2015-01-01
期刊：
影响因子：
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通讯作者：
Olson, Arthur J.
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文献类型：
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作者：
Dallakyan, Sargis;Olson, Arthur J.
虚拟分子筛选是将小分子库与大分子对接，以寻找具有所需生物功能的先导化合物。这种计算机模拟方法因其在计算机辅助药物设计中的应用而闻名。本章介绍了如何通过与PyRx对接来进行小分子虚拟筛选，PyRx是一种开源软件，具有直观的用户界面，可在所有主要操作系统（Linux、Windows和Mac OS）上运行。还描述了使用PyRx的具体步骤，以及数据准备、对接和数据分析的注意事项。
Virtual molecular screening is used to dock small-molecule libraries to a macromolecule in order to find lead compounds with desired biological function. This in silico method is well known for its application in computer-aided drug design. This chapter describes how to perform small-molecule virtual screening by docking with PyRx, which is open-source software with an intuitive user interface that runs on all major operating systems (Linux, Windows, and Mac OS). Specific steps for using PyRx, as well as considerations for data preparation, docking, and data analysis, are also described.