BioMAX, MAX IV Laboratory, Fotongatan 2, 224 84 Lund, Sweden.
Institut für Chemie und Biochemie, Freie Universität Berlin, Thielallee 63, 14195 Berlin, Germany.
Acta Crystallogr D Struct Biol. 2021 Jun 1;77(Pt 6):799-808. doi: 10.1107/S2059798321003818. Epub 2021 May 14.
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.
结晶片段筛选 (CFS) 已成为药物发现项目早期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自动化和通量的提高，CFS 的瓶颈已经从数据收集转移到了组织和处理这些项目的分析上。由于使用多种方法进行处理和精修以及搜索配体，因此需要一个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 是一种用于处理 MAX IV 实验室 CFS 项目的片段筛选项目管理工具。它受益于大型设施的强大计算基础设施，并且作为一个网络应用程序，它可以从任何地方访问。
