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随着互联网技术的不断发展,使在线资源变得丰富而便于查询。对于科研工作者来说,在线免费检索化合物结构与活性变得更方便快捷。本文介绍了几个常用的化合物活性数据库,并对其站点,内容,检索方式以及各自特点等做了简要阐述。其中PubChem、ChemBank和ChEBI是关于小分子生物活性的公共数据库,eMolecules和ChemExper是关于商购化合物的数据库,他们的检索方式主要有文本检索和结构检索。DrugBank是1个包含药物的结构、药效、作用靶标等信息的综合数据库,有ChemQuery、TextQuery、SeqSearch和Data Extractor,4种检索形式。ZINC数据库是1个免费的用于虚拟筛选的化合物数据库,主要进行化合物结构检索。ADME/Tox Boxes和Molinspiration Cheminformatics是对分子性质进行计算和预测的数据库,用户可以通过分子结构的输入或SMILES进行检索。
With the continuous development of Internet technology, making online resources rich and easy to query. It is faster and easier for researchers to retrieve compound structures and activities online for free. This article describes several commonly used activity database of compounds, and its site, content, retrieval methods and their characteristics are briefly described. Among them, PubChem, ChemBank and ChEBI are public databases on the bioactivity of small molecules. EMolecules and ChemExper are databases about commercially available compounds, and their retrieval methods mainly include text search and structural search. DrugBank is a comprehensive database containing information on the structure, potency, and target of the drug. There are four search forms, ChemQuery, TextQuery, SeqSearch and Data Extractor. ZINC database is a free compound database for virtual screening, mainly for compound structure search. ADME / Tox Boxes and Molinspiration Cheminformatics is a database that calculates and predicts molecular properties that users can search by molecular structure input or SMILES.