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质量警示和呼吁改进公共化学数据库的管理。

A quality alert and call for improved curation of public chemistry databases.

出版信息

Drug Discov Today. 2011 Sep;16(17-18):747-50. doi: 10.1016/j.drudis.2011.07.007. Epub 2011 Jul 30.

Abstract

In the last ten years, public online databases have rapidly become trusted valuable resources upon which researchers rely for their chemical structures and data for use in cheminformatics, bioinformatics, systems biology, translational medicine and now drug repositioning or repurposing efforts. Their utility depends on the quality of the underlying molecular structures used. Unfortunately, the quality of much of the chemical structure-based data introduced to the public domain is poor. As an example we describe some of the errors found in the recently released NIH Chemical Genomics Center 'NPC browser' database as an example. There is an urgent need for government funded data curation to improve the quality of internet chemistry and to limit the proliferation of errors and wasted efforts.

摘要

在过去的十年中,公共在线数据库迅速成为研究人员在化学生物信息学、生物信息学、系统生物学、转化医学以及现在的药物重定位或重新定位工作中依赖的化学结构和数据的可信宝贵资源。它们的实用性取决于所使用的基础分子结构的质量。不幸的是,引入公共领域的许多基于化学结构的数据的质量很差。例如,我们描述了最近发布的 NIH 化学基因组学中心“NPC 浏览器”数据库中发现的一些错误。迫切需要政府资助的数据管理来提高互联网化学的质量,并限制错误和浪费的扩散。

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