A web-based 3D-database pharmacophore searching tool for drug discovery
A web-based 3D-database pharmacophore searching tool for drug discovery
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DOI：
10.1021/ci010083i
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发表时间：
2002-03-01
期刊：
影响因子：
--
通讯作者：
Wang, SM
中科院分区：
文献类型：
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作者：
Fang, XL;Wang, SM
在药物开发中，三维结构数据库药效团搜索已成为发现新先导化合物的一种非常有效的方法。虽然有几个商业程序可用，但这些商业程序主要作为独立程序使用，需要本地数据库。在最近几年。互联网已经成为多用户应用程序分发的主要选择媒介。在这里。我们描述了一个基于Web的3D数据库药效团搜索工具的开发，该工具基于服务器-客户端Web架构。实现了刚性搜索方法和构象柔性搜索方法。结果表明，对于典型的三中心刚性药效团搜索，搜索5万个化合物的运行时间不到3分钟，而对于四中心药效团搜索，在台式计算机上搜索的运行时间不到10分钟。对于灵活的3D药效团搜索，搜索50,000个化合物的运行时间通常在1到几个小时之间。搜索结果与使用商业节目获得的结果相当。我们期望这个基于网络的工具将对那些对通过互联网搜索3D数据库药效团感兴趣的科学家非常有用。
Three-Dimensional (3D) structural database pharmacophore searching has become a very effective approach for discovery of novel lead compounds in drug discovery. Although several commercial programs are available, these commercial programs are primarily used as a stand alone and require a local database. In recent years. the Internet has become the main medium of choice for multiuser application program distribution. Herein. we describe our development of a Web-based 3D-database pharmacophore-searching tool based on the server-client Web architecture. Both rigid and conformationally flexible searching methods are implemented. Our results show that for a typical three-center rigid pharmacophore search, the run time for searching 50 000 compounds is less than three minutes, and for four-center pharmacophore searching, the run time is less than 10 minutes on a desktop computer. For a flexible 3D-pharmacophore search, the run time for searching 50 000 compounds generally takes between one and several hours. The search results are comparable to those obtained using a commercial program. We expect that this Web-based tool will be very useful for scientists who are interested in 3D-database pharmacophore searching via the Internet.