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Pharmacophore Modeling and Three-dimensional Database Searching for Drug Design Using Catalyst

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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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Keywords: 3D-QSAR; CATALYST; HipHop Theory; HypoGen Theory; LTD Receptor Antagonists; Pharmacophore Modeling; Three-dimensional Database; Thymidylate Synthase Inhibitors; catSearch

Document Type: Review Article

Publication date: 2001-07-01

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  • Current Medicinal Chemistry covers all the latest and outstanding developments in medicinal chemistry and rational drug design. Each issue contains a series of timely in-depth reviews written by leaders in the field covering a range of the current topics in medicinal chemistry. Current Medicinal Chemistry is an essential journal for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important developments.
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