Abstract
Perceiving a pharmacophore is the first essential step towards understanding the interaction between a receptor and a ligand. Once a pharmacophore is established, a beneficial use of it is 3D database searching to retrieve novel compounds that would match the pharmacophore, without necessarily duplicating the topological features of known active compounds (hence remain independent of existing patents). As the 3D searching technology has evolved over the years, it has been effectively used for lead optimization, combinatorial library focusing, as well as virtual high-throughput screening. Clearly established as one of the successful computational tools in rational drug design, we present in this review article a brief history of the evolution of this technology and detailed algorithms of Catalyst TM, the latest 3D searching software to be released. We also provide brief summary of published successes with this technology, including two recent patent applications.
Keywords: Pharmacophore Modeling, Three-dimensional Database, CATALYST, HypoGen Theory, HipHop Theory, catSearch, 3D-QSAR, LTD Receptor Antagonists, Thymidylate Synthase Inhibitors
Current Medicinal Chemistry
Title: Pharmacophore Modeling and Three-dimensional Database Searching for Drug Design Using Catalyst
Volume: 8 Issue: 9
Author(s): Yasuhisa Kurogi and Osman F. Guner
Affiliation:
Keywords: Pharmacophore Modeling, Three-dimensional Database, CATALYST, HypoGen Theory, HipHop Theory, catSearch, 3D-QSAR, LTD Receptor Antagonists, Thymidylate Synthase Inhibitors
Abstract: Perceiving a pharmacophore is the first essential step towards understanding the interaction between a receptor and a ligand. Once a pharmacophore is established, a beneficial use of it is 3D database searching to retrieve novel compounds that would match the pharmacophore, without necessarily duplicating the topological features of known active compounds (hence remain independent of existing patents). As the 3D searching technology has evolved over the years, it has been effectively used for lead optimization, combinatorial library focusing, as well as virtual high-throughput screening. Clearly established as one of the successful computational tools in rational drug design, we present in this review article a brief history of the evolution of this technology and detailed algorithms of Catalyst TM, the latest 3D searching software to be released. We also provide brief summary of published successes with this technology, including two recent patent applications.
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Cite this article as:
Kurogi Yasuhisa and Guner F. Osman, Pharmacophore Modeling and Three-dimensional Database Searching for Drug Design Using Catalyst, Current Medicinal Chemistry 2001; 8 (9) . https://dx.doi.org/10.2174/0929867013372481
DOI https://dx.doi.org/10.2174/0929867013372481 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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