PubChem Substance and Compound databases.
PubChem Substance and Compound databases.
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DOI：
10.1093/nar/gkv951
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发表时间：
2016-01-04
影响因子：
14.9
通讯作者：
Bryant SH
中科院分区：
文献类型：
--
作者：
Kim S;Thiessen PA;Bolton EE;Chen J;Fu G;Gindulyte A;Han L;He J;He S;Shoemaker BA;Wang J;Yu B;Zhang J;Bryant SH
PubChem（pubchem.ncbi.nlm.nih.gov）是一个关于化学物质及其生物活性的公共信息库，于2004年启动，作为美国国立卫生研究院（NIH）分子图书馆路线图倡议的一部分。在过去的11年里，PubChem已经发展成为一个相当大的系统，作为科学研究界的化学信息资源。PubChem由三个相互关联的数据库组成：物质数据库、化合物数据库和生物测定数据库。Substance数据库包含由个人数据贡献者存储到PubChem的化学信息，而Compound数据库存储从Substance数据库提取的独特化学结构。生物测定数据库中包含在测定实验中检测的化学物质的生物活性数据。本文概述了PubChem物质和化合物数据库，包括数据源和内容，数据组织，使用PubChem上传的数据提交，化学结构标准化，基于Web的文本和非文本搜索界面，以及编程访问。它还简要描述了PubChem3D，一个来源于PubChem中化合物理论三维结构的资源，以及PubChemRDF，资源描述框架（RDF）格式的PubChem数据，用于数据共享，分析和与其他数据库中包含的信息集成。
PubChem (https://pubchem.ncbi.nlm.nih.gov) is a public repository for information on chemical substances and their biological activities, launched in 2004 as a component of the Molecular Libraries Roadmap Initiatives of the US National Institutes of Health (NIH). For the past 11 years, PubChem has grown to a sizable system, serving as a chemical information resource for the scientific research community. PubChem consists of three inter-linked databases, Substance, Compound and BioAssay. The Substance database contains chemical information deposited by individual data contributors to PubChem, and the Compound database stores unique chemical structures extracted from the Substance database. Biological activity data of chemical substances tested in assay experiments are contained in the BioAssay database. This paper provides an overview of the PubChem Substance and Compound databases, including data sources and contents, data organization, data submission using PubChem Upload, chemical structure standardization, web-based interfaces for textual and non-textual searches, and programmatic access. It also gives a brief description of PubChem3D, a resource derived from theoretical three-dimensional structures of compounds in PubChem, as well as PubChemRDF, Resource Description Framework (RDF)-formatted PubChem data for data sharing, analysis and integration with information contained in other databases.