Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules
Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules
复制标题
Icolos：用于对从头生成的小分子进行基于结构的后处理的工作流程管理器
DOI：
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发表时间：
2022
期刊：
影响因子：
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通讯作者：
Christian Margreitter
中科院分区：
文献类型：
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作者：
J. H. Moore;M. Bauer;Jeff Guo;Atanas Patronov;O. Engkvist;Christian Margreitter
总结
我们介绍了Icolos，一个用Python编写的工作流管理器，作为自动化药物设计复杂的基于结构的工作流的工具。Icolos可以作为一个独立的工具，例如在虚拟筛选活动中，或者可以与基于深度学习的分子生成结合使用，例如由先前发表的分子从头设计包REINVENT促进。在本文中，我们将重点介绍Icolos的内部结构和一般功能，并以分子对接实验为例进行说明。
可用性
源代码可以在Apache 2.0许可证下在https://github.com/MolecularAI/Icolos上免费获得。包含最小工作示例的笔记本可以在https://github.com/MolecularAI/IcolosCommunity上找到。
补充资料
SI中提供了该软件包的详细描述，包括常见用例、支持步骤的完整列表以及实现细节。
SUMMARY
We present Icolos, a workflow manager written in Python as a tool for automating complex structure-based workflows for drug design. Icolos can be used as a standalone tool, for example in virtual screening campaigns, or can be used in conjunction with deep learning-based molecular generation facilitated for example by REINVENT, a previously published molecular de novo design package. In this publication, we focus on the internal structure and general capabilities of Icolos, using molecular docking experiments as an illustrative example.
AVAILABILITY
The source code is freely available at https://github.com/MolecularAI/Icolos under the Apache 2.0 licence. Tutorial notebooks containing minimal working examples can be found at https://github.com/MolecularAI/IcolosCommunity.
SUPPLEMENTARY INFORMATION
A detailed description of the package, including common use cases, a full list of supported steps, and implementation details is provided in the SI.