UniChem: a unified chemical structure cross-referencing and identifier tracking system.
UniChem: a unified chemical structure cross-referencing and identifier tracking system.
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UNICHEM：统一的化学结构交叉引用和标识符跟踪系统。
DOI：
10.1186/1758-2946-5-3
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发表时间：
2013-01-14
影响因子：
8.6
通讯作者：
Overington JP
中科院分区：
文献类型：
--
作者：
Chambers J;Davies M;Gaulton A;Hersey A;Velankar S;Petryszak R;Hastings J;Bellis L;McGlinchey S;Overington JP
UniChem是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基于化学的资源之间建立和维护的效率。在过去，在EMBL-EBI建立和维护这样的联系，其中存在几个基于化学的资源，需要每个独立的团队独立努力。这些工作由于不同的数据模型、发布时间表以及存在于整个组织中的不同的复合规范化和标识符命名的业务规则而变得复杂。UniChem是标准InChI的大规模非冗余数据库，具有这些结构和来自所有单独化学资源的化学标识符之间的指针，被开发为有效共享创建这些链接的维护开销的手段。因此，对于UniChem中表示的每个来源，所有与所有其他来源的链接都将自动计算并立即供所有人使用。从源加载新数据发布后，更新的映射立即可用。UniChem中的Web服务为用户提供了一个简单的自动化机制，用于维护从他们的资源到UniChem中表示的所有其他资源的所有链接。此外，跟踪标识符使用变化的功能允许用户监控哪些标识符是最新的，哪些是过时的。最后，UniChem的设计是为了尽可能少地增加资源。事实上，最近将外部数据源纳入EMBL-EBI提供了一种简单的方法，为用户提供了更广泛的资源选择，所有这些都不需要额外的费用，同时为外部资源提供了一种简单的机制，可以链接到所有EMBL-EBI化学资源。
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.
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影响因子：
3
作者：
Cote, Richard G;Jones, Philip;Martens, Lennart;Kerrien, Samuel;Reisinger, Florian;Lin, Quan;Leinonen, Rasko;Apweiler, Rolf;Hermjakob, Henning
通讯作者：
Hermjakob, Henning
DOI：
10.1093/bioinformatics/btq476
发表时间：
2010-10-15
期刊：
Bioinformatics (Oxford, England)
影响因子：
--
作者：
Wohlgemuth G;Haldiya PK;Willighagen E;Kind T;Fiehn O
通讯作者：
Fiehn O
影响因子：
14.9
作者：
Kapushesky M;Adamusiak T;Burdett T;Culhane A;Farne A;Filippov A;Holloway E;Klebanov A;Kryvych N;Kurbatova N;Kurnosov P;Malone J;Melnichuk O;Petryszak R;Pultsin N;Rustici G;Tikhonov A;Travillian RS;Williams E;Zorin A;Parkinson H;Brazma A
通讯作者：
Brazma A
影响因子：
14.9
作者：
Velankar S;Alhroub Y;Best C;Caboche S;Conroy MJ;Dana JM;Fernandez Montecelo MA;van Ginkel G;Golovin A;Gore SP;Gutmanas A;Haslam P;Hendrickx PM;Heuson E;Hirshberg M;John M;Lagerstedt I;Mir S;Newman LE;Oldfield TJ;Patwardhan A;Rinaldi L;Sahni G;Sanz-García E;Sen S;Slowley R;Suarez-Uruena A;Swaminathan GJ;Symmons MF;Vranken WF;Wainwright M;Kleywegt GJ
通讯作者：
Kleywegt GJ
影响因子：
14.9
作者：
de Matos P;Alcántara R;Dekker A;Ennis M;Hastings J;Haug K;Spiteri I;Turner S;Steinbeck C
通讯作者：
Steinbeck C