ChemDB update - full-text search and virtual chemical space
ChemDB update - full-text search and virtual chemical space
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DOI：
10.1093/bioinformatics/btm341
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发表时间：
2007-09-01
期刊：
影响因子：
5.8
通讯作者：
Baldi, Pierre
中科院分区：
文献类型：
--
作者：
Chen, Jonathan H.;Linstead, Erik;Baldi, Pierre
ChemDB 是一个化学数据库，包含近 500 万个市售小分子，对于用作合成构件、系统生物学探针以及发现药物和其他有用化合物的先导化合物非常重要。这些数据可通过网络公开下载，并可使用各种强大的方法进行有针对性的搜索。化学数据包括预测或实验确定的物理化学性质，例如 3D 结构、熔化温度和溶解度。最近的发展包括化学结构（和子结构）检索算法的优化，可以在不到一秒的时间内完成完整的数据库搜索。基于文本的搜索引擎可以根据来自 150 多家供应商的超过 6500 万条注释来高效搜索化合物。当按名称搜索化学品时，即使化学名称的正确拼写未知，模糊文本匹配功能也能利用系统名称和通用名称产生高效结果。最后，内置的反应模型可以通过虚拟化学空间进行搜索，该空间由可从 ChemDB 中的构建块轻松合成的假设产品组成。可用性：ChemDB 和补充材料可在 http://cdb.ics.uci.edu 上获得。联系方式：pfbaldi@ics.uci.edu 补充信息：补充数据可在 Bioinformatics 在线上获得。
ChemDB is a chemical database containing nearly 5M commercially available small molecules, important for use as synthetic building blocks, probes in systems biology and as leads for the discovery of drugs and other useful compounds. The data is publicly available over the web for download and for targeted searches using a variety of powerful methods. The chemical data includes predicted or experimentally determined physicochemical properties, such as 3D structure, melting temperature and solubility. Recent developments include optimization of chemical structure ( and substructure) retrieval algorithms, enabling full database searches in less than a second. A text-based search engine allows efficient searching of compounds based on over 65M annotations from over 150 vendors. When searching for chemicals by name, fuzzy text matching capabilities yield productive results even when the correct spelling of a chemical name is unknown, taking advantage of both systematic and common names. Finally, built in reaction models enable searches through virtual chemical space, consisting of hypothetical products readily synthesizable from the building blocks in ChemDB.Availability: ChemDB and Supplementary Materials are available at http://cdb.ics.uci.edu.Contact: pfbaldi@ics.uci.edu Supplementary information:Supplementary data are available at Bioinformatics online.