PMID: 11911686Mar 26, 2002Paper

A web-based 3D-database pharmacophore searching tool for drug discovery

Journal of Chemical Information and Computer Sciences
Xueliang Fang, Shaomeng Wang

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.

References

Apr 1, 1995·Bioorganic & Medicinal Chemistry·M C NicklausG W Milne
Sep 1, 1995·Journal of Molecular Recognition : JMR·P Willett
Apr 13, 2000·Journal of Chemical Information and Computer Sciences·X Wang, J T Wang

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Citations

Nov 6, 2010·Nucleic Acids Research·Kun-Yi HsinMalcolm D Walkinshaw
May 4, 2012·Nucleic Acids Research·David Ryan Koes, Carlos J Camacho
Jun 29, 2011·Future Medicinal Chemistry·Thierry Langer
Jun 1, 2012·Expert Opinion on Drug Discovery·Jeremy G Frey, Colin L Bird
Dec 4, 2003·Journal of Computational Chemistry·Xavier Gironés, Ramon Carbó-Dorca
Apr 17, 2008·Biotechnology Journal·Peter M Fischer
Dec 29, 2006·Chemistry & Biodiversity·Alan I FadenShaomeng Wang
Jun 6, 2018·Frontiers in Chemistry·Hongbin HuangZunnan Huang
Dec 13, 2005·Journal of Medicinal Chemistry·Raveendra DayamNouri Neamati
Mar 4, 2005·Journal of Medicinal Chemistry·Xueliang FangShaomeng Wang
May 23, 2006·Journal of Chemical Information and Modeling·Peter Lind, Markus Alm

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