pyGOMoDo：用 Python 进行 GPCR 建模和对接。
pyGOMoDo: GPCRs modeling and docking with python.
机构信息
Computational Biomedicine - IAS-5/INM-9, Forschungszentrum Jülich, Jülich, Germany.
Department of Biotechnology, University of Verona, Verona 34134, Italy.
出版信息
Bioinformatics. 2023 May 4;39(5). doi: 10.1093/bioinformatics/btad294.
MOTIVATION
We present pyGOMoDo, a Python library to perform homology modeling and docking, specifically designed for human GPCRs. pyGOMoDo is a python wrap-up of the updated functionalities of GOMoDo web server (https://molsim.sci.univr.it/gomodo). It was developed having in mind its usage through Jupyter notebooks, where users can create their own protocols of modeling and docking of GPCRs. In this article, we focus on the internal structure and general capabilities of pyGOMoDO and on how it can be useful for carrying out structural biology studies of GPCRs.
RESULTS
The source code is freely available at https://github.com/rribeiro-sci/pygomodo under the Apache 2.0 license. Tutorial notebooks containing minimal working examples can be found at https://github.com/rribeiro-sci/pygomodo/tree/main/examples.
动机
我们介绍了 pyGOMoDo，这是一个用于进行同源建模和对接的 Python 库，专门针对人类 GPCR 设计。pyGOMoDo 是 GOMoDo 网络服务器（https://molsim.sci.univr.it/gomodo）更新功能的 Python 封装。它是为了在 Jupyter 笔记本中使用而开发的，用户可以在其中创建自己的 GPCR 建模和对接协议。在本文中，我们重点介绍了 pyGOMoDO 的内部结构和一般功能，以及它如何有助于进行 GPCR 的结构生物学研究。
结果
源代码可在 https://github.com/rribeiro-sci/pygomodo 上以 Apache 2.0 许可证免费获得。包含最小工作示例的教程笔记本可在 https://github.com/rribeiro-sci/pygomodo/tree/main/examples 找到。
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