ZBH-Center for Bioinformatics, Universität Hamburg, Hamburg, Germany.
Bioinformatics. 2019 Mar 1;35(5):874-876. doi: 10.1093/bioinformatics/bty692.
Three-dimensional protein structures are important starting points for elucidating protein function and applications like drug design. Computational methods in this area rely on high quality validation datasets which are usually manually assembled. Due to the increase in published structures as well as the increasing demand for specially tailored validation datasets, automatic procedures should be adopted.
StructureProfiler is a new tool for automatic, objective and customizable profiling of X-ray protein structures based on the most frequently applied selection criteria currently in use to assemble benchmark datasets. As examples, four dataset configurations (Astex, Iridium, Platinum, combined), all results of the combined tests and the list of all PDB Ids passing the combined criteria set are attached in the Supplementary Material.
StructureProfiler is available as part of the ProteinsPlus web service http://proteins.plus and as standalone tool in the NAOMI ChemBio Suite. Dataset updates together with the tool can be found on http://www.zbh.uni-hamburg.de/structureprofiler.
Supplementary data are available at Bioinformatics online.
三维蛋白质结构是阐明蛋白质功能和应用（如药物设计）的重要起点。该领域的计算方法依赖于高质量的验证数据集，这些数据集通常是手动组装的。由于已发表结构的增加以及对专门定制验证数据集的需求不断增加，应采用自动程序。
StructureProfiler 是一种新工具，用于根据当前用于组装基准数据集的最常用选择标准，对 X 射线蛋白质结构进行自动、客观和可定制的分析。例如，四个数据集配置（Astex、Iridium、Platinum、组合）、所有组合测试的结果以及通过组合标准集的所有 PDB ID 列表都附在补充材料中。
StructureProfiler 可作为 ProteinsPlus 网络服务 http://proteins.plus 的一部分以及 NAOMI ChemBio Suite 中的独立工具使用。数据集更新以及工具都可以在 http://www.zbh.uni-hamburg.de/structureprofiler 上找到。
补充数据可在 Bioinformatics 在线获得。
