A 3D structure database of components from Chinese traditional medicinal herbs
A 3D structure database of components from Chinese traditional medicinal herbs
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DOI：
10.1021/ci010113h
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发表时间：
2002-05-01
期刊：
影响因子：
--
通讯作者：
Xu, SJ
中科院分区：
文献类型：
--
作者：
Qiao, XB;Hou, TJ;Xu, SJ
建立了中药成分的三维结构数据库。它不仅提供了化合物的基本分子特性和优化的3D结构，还提供了有关其草药来源的详细信息，包括基本草药类别（例如英文名称，拉丁名称）。及科）、有效部位和临床疗效。一个易于使用的交互式GUI浏览器允许用户通过复杂的逻辑查询生成器执行各种搜索。结合最新的网络数据库引擎（MySQL.），它可以在本地网络和Internet环境下获得优异性能。我们已经在NS 3-NS 4A蛋白酶抑制剂的设计上进行了测试。结果表明，从中草药中提取的化合物的结构数据库可以为寻找先导化合物提供丰富的信息源。
This article described a 3D structure database of components extracted from Chinese Traditional Medicinal (CTM) herbs. It offers, not only basic molecular properties and optimized 3D structure of the compounds but also detailed information on their herbal origin, including basic herbal category (e.g. English name, Latin name. and family), effective parts, and clinical effects. An easy to use, interactive GUI browser allows users to perform various searches via complex logical query builder. Combined with the latest network database engine (MySQL.), it can achieve excellent performance under both a local network and an Internet environment. We have tested it on the design of inhibitors of NS3-NS4A protease. Results show that the structure database of component,, extracted from Chinese medicinal herbs can be a rich source in searching the lead compound.