Use of Freely Available and Open Source Tools for In Silico Screening in Chemical Biology
Use of Freely Available and Open Source Tools for In Silico Screening in Chemical Biology
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DOI：
10.1021/ed400302u
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发表时间：
2014-04-01
影响因子：
3
通讯作者：
Marsh, Andrew
中科院分区：
文献类型：
--
作者：
Price, Gareth W.;Gould, Phillip S.;Marsh, Andrew
大型化合物库与蛋白质的自动计算对接可以帮助药物设计，并为具有基本计算机经验的科学家提供一种工具，在探索化学和药理学空间的组合时帮助规划湿实验室研究。概述了使用开源工具来开发和选择配体以进行后续筛选。提供了一种协议，利用 Open Babel 和 Auto Dock Vina 的功能来执行文件转换、最小化和以 Python 脚本实现的对接。
Automated computational docking of large libraries of chemical compounds to a protein can aid in pharmaceutical drug design and gives scientists with basic computer experience a tool to help plan wet laboratory investigations when exploring the combination of chemical and pharmacological spaces. The use of open source tools to develop and select ligands for subsequent screening is outlined. A protocol leveraging the power of Open Babel and Auto Dock Vina to perform file conversion, minimization, and docking implemented as a Python script is offered.