Pharmacophore modeling and three-dimensional database searching for drug design using catalyst.

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, the latest 3D searching software to be released. We also provide brief summary of published successes with this technology, including two recent patent applications.

journal_name

Curr Med Chem

authors

Kurogi Y,Güner OF

doi

10.2174/0929867013372481

subject

Has Abstract

pub_date

2001-07-01 00:00:00

pages

1035-55

issue

9

eissn

0929-8673

issn

1875-533X

journal_volume

8

pub_type

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