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首页> 外文期刊>Acta crystallographica. Section D, Structural biology. >The XChemExplorer XChemExplorer graphical workflow tool for routine or large‐scale protein–ligand structure determination
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The XChemExplorer XChemExplorer graphical workflow tool for routine or large‐scale protein–ligand structure determination

机译：的XChemExplorer XChemExplorer图形化工作流常规protein-ligand或者大型规模的工具结构测定

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摘要

XChemExplorer ( XCE ) is a data‐management and workflow tool to support large‐scale simultaneous analysis of protein–ligand complexes during structure‐based ligand discovery (SBLD). The user interfaces of established crystallographic software packages such as CCP 4 [Winn et al. (2011), Acta Cryst. D 67 , 235–242] or PHENIX [Adams et al. (2010), Acta Cryst. D 66 , 213–221] have entrenched the paradigm that a `project' is concerned with solving one structure. This does not hold for SBLD, where many almost identical structures need to be solved and analysed quickly in one batch of work. Functionality to track progress and annotate structures is essential. XCE provides an intuitive graphical user interface which guides the user from data processing, initial map calculation, ligand identification and refinement up until data dissemination. It provides multiple entry points depending on the need of each project, enables batch processing of multiple data sets and records metadata, progress and annotations in an SQLite database. XCE is freely available and works on any Linux and Mac OS X system, and the only dependency is to have the latest version of CCP 4 installed. The design and usage of this tool are described here, and its usefulness is demonstrated in the context of fragment‐screening campaigns at the Diamond Light Source. It is routinely used to analyse projects comprising 1000 data sets or more, and therefore scales well to even very large ligand‐design projects.
机译：XChemExplorer (XCE)是一种数据管理和工作流工具支持大型规模同步分析期间protein-ligand复合物基于地理结构的配体的发现(SBLD)。建立了晶体的接口软件包,如中共4[韦恩et al。(2011),《结晶。(亚当斯et al。(2010),《结晶。有根深蒂固的“项目”的模式是什么关心解决一个结构。不坚持SBLD,许多几乎相同结构需要解决和快速分析在一个批处理工作。进步和注释结构是至关重要的。XCE提供了一个直观的图形用户界面引导用户数据处理、初始地图计算配体识别和细化到数据传播。根据每个项目的需要,使批处理的多个数据集和记录元数据,进步和注释SQLite数据库。适用于任何Linux和Mac OS X系统,和只有依赖项的最新版本中国共产党4安装。这里描述的工具,它的实用性的上下文中演示片段的筛选活动在钻石光源。通常用于分析项目组成1000数据集或更多,因此良好的可扩展性甚至非常大的配体的设计项目。

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