Abstract
Fragment based drug discovery is gaining acceptance as a complement to other more established techniques to identify leads and optimize drug candidates. In this review we illustrate areas where fragment based drug discovery has had an impact and point to some examples that show how fragment based analysis is being applied to new arenas. The traditional uses of computational methods in fragment based for lead discovery and optimization and for risk assessment are briefly summarized. The application of fragment analysis for the definition of bioisosteric replacements are discussed together with techniques to characterize the diversity of chemical libraries based on fragment distribution.
Keywords: in-silico methods, NMR guided techniques, Fragment-based approaches, bioisosterism, toxicological property
Current Topics in Medicinal Chemistry
Title: Computational Techniques in Fragment Based Drug Discovery
Volume: 7 Issue: 15
Author(s): Hugo O. Villar and Mark R. Hansen
Affiliation:
Keywords: in-silico methods, NMR guided techniques, Fragment-based approaches, bioisosterism, toxicological property
Abstract: Fragment based drug discovery is gaining acceptance as a complement to other more established techniques to identify leads and optimize drug candidates. In this review we illustrate areas where fragment based drug discovery has had an impact and point to some examples that show how fragment based analysis is being applied to new arenas. The traditional uses of computational methods in fragment based for lead discovery and optimization and for risk assessment are briefly summarized. The application of fragment analysis for the definition of bioisosteric replacements are discussed together with techniques to characterize the diversity of chemical libraries based on fragment distribution.
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Cite this article as:
Villar O. Hugo and Hansen R. Mark, Computational Techniques in Fragment Based Drug Discovery, Current Topics in Medicinal Chemistry 2007; 7 (15) . https://dx.doi.org/10.2174/156802607782194725
DOI https://dx.doi.org/10.2174/156802607782194725 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
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