FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
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DOI：
10.1107/s2059798321003818
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发表时间：
2021-06-01
期刊：
影响因子：
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通讯作者：
Mueller U
中科院分区：
文献类型：
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作者：
Lima GMA;Jagudin E;Talibov VO;Benz LS;Marullo C;Barthel T;Wollenhaupt J;Weiss MS;Mueller U
晶体学片段筛选项目期间生成的数据量需要复杂的自动化方法来分析数据并识别结合剂。FragMAXapp是MAX IV实验室管理片段筛选活动的方法：一个Web应用程序，为科学家提供对MAX IV计算集群和可视化工具的访问。晶体碎片筛选（CFS）已成为药物发现项目早期阶段筛选化合物的主要技术之一。随着现代大分子晶体学光束线在自动化和吞吐量方面的进步，CFS的瓶颈已经从收集数据转移到组织和处理此类项目的分析。使用多种方法进行处理和改进以及寻找配体所产生的复杂性需要同样复杂的解决方案来总结输出，使研究人员能够专注于科学问题，而不是软件技术细节。FragMAXapp是片段筛选项目管理工具，旨在处理MAX IV实验室的CFS项目。它受益于大型设施的强大计算基础设施，并且作为Web应用程序，它可以从任何地方访问。
The amount of data generated during crystallographic fragment-screening projects requires sophisticated automated methods to analyse the data and to identify binders. FragMAXapp is the MAX IV Laboratory approach to managing fragment-screening campaigns: a web application that provides scientists with access to the MAX IV computing cluster and visualization tools. Crystallographic fragment screening (CFS) has become one of the major techniques for screening compounds in the early stages of drug-discovery projects. Following the advances in automation and throughput at modern macromolecular crystallography beamlines, the bottleneck for CFS has shifted from collecting data to organizing and handling the analysis of such projects. The complexity that emerges from the use of multiple methods for processing and refinement and to search for ligands requires an equally sophisticated solution to summarize the output, allowing researchers to focus on the scientific questions instead of on software technicalities. FragMAXapp is the fragment-screening project-management tool designed to handle CFS projects at MAX IV Laboratory. It benefits from the powerful computing infrastructure of large-scale facilities and, as a web application, it is accessible from everywhere.