The HADDOCK web server for data-driven biomolecular docking
The HADDOCK web server for data-driven biomolecular docking
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DOI：
10.1038/nprot.2010.32
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发表时间：
2010-01-01
期刊：
影响因子：
14.8
通讯作者：
Bonvin, Alexandre M. J. J.
中科院分区：
文献类型：
--
作者：
De Vries, Sjoerd J.;van Dijk, Marc;Bonvin, Alexandre M. J. J.
计算对接是对生物分子复合体的三维结构的预测或建模，从单个分子的自由、非结合形式的结构开始。黑线对接是一种流行的对接程序，它采用数据驱动的对接方法，支持广泛的实验数据。在这里，我们介绍了黑线鳕网络服务器协议，促进了广泛社区的生物分子复合体的建模。主网络界面用户友好，只需要输入单个组分的结构和相互作用残基的列表。附加的网络界面允许更高级的用户利用黑线对接支持的全部实验数据，并定制对接过程。黑线鳕鱼服务器可以访问专用集群和e-核磁共振网格基础设施的资源。因此，典型的对接运行只需要几分钟的准备时间和几个小时的完成时间。
Computational docking is the prediction or modeling of the three-dimensional structure of a biomolecular complex, starting from the structures of the individual molecules in their free, unbound form. HADDOCK is a popular docking program that takes a data-driven approach to docking, with support for a wide range of experimental data. Here we present the HADDOCK web server protocol, facilitating the modeling of biomolecular complexes for a wide community. The main web interface is user-friendly, requiring only the structures of the individual components and a list of interacting residues as input. Additional web interfaces allow the more advanced user to exploit the full range of experimental data supported by HADDOCK and to customize the docking process. The HADDOCK server has access to the resources of a dedicated cluster and of the e-NMR GRID infrastructure. Therefore, a typical docking run takes only a few minutes to prepare and a few hours to complete.