title: A web-based 3D-database pharmacophore searching tool for drug discovery.
abstract: 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.
authors.affiliation: Departments of Internal Medicine and Medicinal Chemistry, University of Michigan, 1500 East Medical Center Drive, Ann Arbor, Michigan 48109-0934, USA.
authors.forename: Xueliang
authors.initials: X
authors.lastname: Fang
authors.forename: Shaomeng
authors.initials: S
authors.lastname: Wang
mesh_terms: D003628:Database Management Systems; D015195:Drug Design; D020407:Internet