ChEMBL, Hinxton, CB10 1SD, Cambridge, United Kingdom.
J Cheminform. 2013 Jan 14;5(1):3. doi: 10.1186/1758-2946-5-3.
UniChem is a freely available compound identifier mapping service on the internet, designed to optimize the efficiency with which structure-based hyperlinks may be built and maintained between chemistry-based resources. In the past, the creation and maintenance of such links at EMBL-EBI, where several chemistry-based resources exist, has required independent efforts by each of the separate teams. These efforts were complicated by the different data models, release schedules, and differing business rules for compound normalization and identifier nomenclature that exist across the organization. UniChem, a large-scale, non-redundant database of Standard InChIs with pointers between these structures and chemical identifiers from all the separate chemistry resources, was developed as a means of efficiently sharing the maintenance overhead of creating these links. Thus, for each source represented in UniChem, all links to and from all other sources are automatically calculated and immediately available for all to use. Updated mappings are immediately available upon loading of new data releases from the sources. Web services in UniChem provide users with a single simple automatable mechanism for maintaining all links from their resource to all other sources represented in UniChem. In addition, functionality to track changes in identifier usage allows users to monitor which identifiers are current, and which are obsolete. Lastly, UniChem has been deliberately designed to allow additional resources to be included with minimal effort. Indeed, the recent inclusion of data sources external to EMBL-EBI has provided a simple means of providing users with an even wider selection of resources with which to link to, all at no extra cost, while at the same time providing a simple mechanism for external resources to link to all EMBL-EBI chemistry resources.
UniChem 是一个互联网上免费提供的化合物标识符映射服务，旨在优化基于结构的超链接在化学资源之间的构建和维护效率。在过去，EMBL-EBI 存在多个化学资源，因此需要各个团队独立努力来创建和维护这些链接。这些努力受到不同的数据模型、发布时间表以及化合物归一化和标识符命名规则的影响，这些规则在组织中存在差异。UniChem 是一个大规模的、非冗余的 Standard InChI 数据库，其中包含这些结构与来自所有单独化学资源的化学标识符之间的指针，它是作为一种有效共享创建这些链接的维护开销的手段而开发的。因此，对于 UniChem 中表示的每个源，所有指向和来自所有其他源的链接都将自动计算，并可供所有人立即使用。在从源加载新数据版本时，立即提供更新的映射。UniChem 中的 Web 服务为用户提供了一个单一的简单自动化机制，用于维护其资源与 UniChem 中表示的所有其他源之间的所有链接。此外，跟踪标识符使用情况变化的功能使用户能够监控哪些标识符是当前的，哪些是过时的。最后，UniChem 被精心设计为允许以最小的努力包含其他资源。事实上，最近包括来自 EMBL-EBI 外部的数据源，为用户提供了一个更广泛的资源选择，与这些资源进行链接的简单方法，而无需额外费用，同时为外部资源提供了一个简单的机制，可链接到所有 EMBL-EBI 化学资源。
