Abstract
Fragment-based and de novo design strategies have been used in drug discovery for years. The methodologies for these strategies are typically discussed separately, yet the applications of these techniques overlap substantially. We present a review of various fragment-based discovery and de novo design protocols with an emphasis on successful applications in real-world drug discovery projects. Furthermore, we illustrate the strengths and weaknesses of the various approaches and discuss how one method can be used to complement another. We also discuss how the incorporation of experimental data as constraints in computational models can produce novel compounds that occupy unique areas in intellectual property (IP) space yet are biased toward the desired chemical property space. Finally, we present recent research results suggesting that computational tools applied to fragment-based discovery and de novo design can have a greater impact on the discovery process when coupled with the right experiments.
Current Topics in Medicinal Chemistry
Title: Computational Approaches for Fragment-Based and De Novo Design
Volume: 10 Issue: 1
Author(s): Kathryn Loving, Ian Alberts and Woody Sherman
Affiliation:
Abstract: Fragment-based and de novo design strategies have been used in drug discovery for years. The methodologies for these strategies are typically discussed separately, yet the applications of these techniques overlap substantially. We present a review of various fragment-based discovery and de novo design protocols with an emphasis on successful applications in real-world drug discovery projects. Furthermore, we illustrate the strengths and weaknesses of the various approaches and discuss how one method can be used to complement another. We also discuss how the incorporation of experimental data as constraints in computational models can produce novel compounds that occupy unique areas in intellectual property (IP) space yet are biased toward the desired chemical property space. Finally, we present recent research results suggesting that computational tools applied to fragment-based discovery and de novo design can have a greater impact on the discovery process when coupled with the right experiments.
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Cite this article as:
Loving Kathryn, Alberts Ian and Sherman Woody, Computational Approaches for Fragment-Based and De Novo Design, Current Topics in Medicinal Chemistry 2010; 10 (1) . https://dx.doi.org/10.2174/156802610790232305
DOI https://dx.doi.org/10.2174/156802610790232305 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
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