Rosetta Ligand docking with flexible XML protocols.
Rosetta Ligand docking with flexible XML protocols.
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DOI：
10.1007/978-1-61779-465-0_10
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
Meiler, Jens
中科院分区：
文献类型：
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作者：
Lemmon, Gordon;Meiler, Jens
RosettaLigand是首屈一指的软件，用于预测蛋白质和小分子如何相互作用。基准研究表明，70%得分最高的RosettaLigand预测界面位于晶体结构的2？RMSD范围内。最新发布的Rosetta Ligand软件包括许多新功能，例如(1)同时对接多个配体，(2)将配体表示为片段，以获得更大的灵活性，(3)在对接过程中重新设计界面，以及(4)基于XML脚本的界面，使用户能够完全控制配体对接协议。
RosettaLigand is premiere software for predicting how a protein and a small molecule interact. Benchmark studies demonstrate that 70% of the top scoring RosettaLigand predicted interfaces are within 2 Å RMSD from the crystal structure. The latest release of Rosetta ligand software includes many new features, such as (1) docking of multiple ligands simultaneously, (2) representing ligands as fragments for greater flexibility, (3) redesign of the interface during docking, and (4) an XML script based interface that gives the user full control of the ligand docking protocol.