TCM Database@Taiwan: the world's largest traditional Chinese medicine database for drug screening in silico.
TCM Database@Taiwan: the world's largest traditional Chinese medicine database for drug screening in silico.
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DOI：
10.1371/journal.pone.0015939
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发表时间：
2011-01-06
期刊：
影响因子：
3.7
通讯作者：
Chen CY
中科院分区：
文献类型：
--
作者：
Chen CY
快速发展的计算机技术极大地促进了计算机辅助药物设计（CADD）的发展。近年来，制药公司越来越多地将注意力转向中药开发新型先导化合物。尽管对中药的研究越来越多，但目前还没有免费的中药三维小分子结构数据库可用于虚拟筛选或分子模拟。为了解决这一缺陷，我们根据从中国医学文献和科学出版物中收集的信息构建了TCM Database@Taiwan （http://tcm.cmu.edu.tw/）。TCM Database@Taiwan是目前世界上最大的非商业性中医数据库。这个基于网络的数据库包含从453种中药成分中分离出来的20,000多种纯化合物。数据库中每种纯化合物的cdx （2D）和Tripos mol2 （3D）格式均可供下载和虚拟筛选。中药数据库包括简单和高级的基于web的查询选项，可以根据预期的药物作用指定搜索子句，如分子特性、子结构、中药成分和中药分类。所有进行CADD的研究人员都可以很容易地访问中医数据库。在过去的八年中，许多志愿者投入了他们的时间，从中医文献中分析中药成分，并为每个分离化合物构建结构文件。我们相信，中医药Database@Taiwan将成为中医药现代化道路上的一个里程碑。
Rapid advancing computational technologies have greatly speeded up the development of computer-aided drug design (CADD). Recently, pharmaceutical companies have increasingly shifted their attentions toward traditional Chinese medicine (TCM) for novel lead compounds. Despite the growing number of studies on TCM, there is no free 3D small molecular structure database of TCM available for virtual screening or molecular simulation. To address this shortcoming, we have constructed TCM Database@Taiwan (http://tcm.cmu.edu.tw/) based on information collected from Chinese medical texts and scientific publications. TCM Database@Taiwan is currently the world's largest non-commercial TCM database. This web-based database contains more than 20,000 pure compounds isolated from 453 TCM ingredients. Both cdx (2D) and Tripos mol2 (3D) formats of each pure compound in the database are available for download and virtual screening. The TCM database includes both simple and advanced web-based query options that can specify search clauses, such as molecular properties, substructures, TCM ingredients, and TCM classification, based on intended drug actions. The TCM database can be easily accessed by all researchers conducting CADD. Over the last eight years, numerous volunteers have devoted their time to analyze TCM ingredients from Chinese medical texts as well as to construct structure files for each isolated compound. We believe that TCM Database@Taiwan will be a milestone on the path towards modernizing traditional Chinese medicine.
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影响因子：
2.9
作者：
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通讯作者：
Chen, Calvin Yu-Chian
DOI：
10.1016/j.jtice.2008.06.001
发表时间：
2009-01-01
影响因子：
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作者：
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DOI：
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DOI：
10.1016/j.jtice.2009.09.002
发表时间：
2010-05-01
影响因子：
5.7
作者：
Huang, Hung-Jin;Chen, Chien-Yu;Chen, Calvin Yu-Chian
通讯作者：
Chen, Calvin Yu-Chian
DOI：
10.1016/j.jtice.2008.07.011
发表时间：
2009-01-01
影响因子：
5.7
作者：
Chen, Calvin Yu-Chian
通讯作者：
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