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  • Scaffold Flatness: Reversing the Trend

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    92215_1.pdf (749.7Kb)
    Author(s)
    Mazraati Tajabadi, Fatemeh
    Campitelli, Marc
    Quinn, Ronald
    Griffith University Author(s)
    Quinn, Ronald J.
    Campitelli, Marc R.
    Mazraati Tajabadi, Fatemeh
    Year published
    2013
    Metadata
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    Abstract
    Fraction sp3 (Fsp3) values were used to compare the flatness of known scaffolds (used as privileged structures, drug scaffolds, and in scaffold-hopping approaches) and natural product (NP) scaffolds. The vast majority of the known synthetic scaffolds are planar with Fsp3 values/0.45 while the NP scaffold set is composed of mainly non-flat scaffolds. The identification of new or novel scaffolds to provide libraries of small diverse bioactive compounds is of the utmost importance to chemical biology and medicinal chemistry research. Non-flat scaffolds embedded in NPs may explore neglected areas of chemical space. We performed ...
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    Fraction sp3 (Fsp3) values were used to compare the flatness of known scaffolds (used as privileged structures, drug scaffolds, and in scaffold-hopping approaches) and natural product (NP) scaffolds. The vast majority of the known synthetic scaffolds are planar with Fsp3 values/0.45 while the NP scaffold set is composed of mainly non-flat scaffolds. The identification of new or novel scaffolds to provide libraries of small diverse bioactive compounds is of the utmost importance to chemical biology and medicinal chemistry research. Non-flat scaffolds embedded in NPs may explore neglected areas of chemical space. We performed a scaffold abstraction from the dictionary of natural products (DNP), which resulted in 15,822 scaffolds. From this scaffold set, the vast majority (70 %), are non-flat scaffolds with Fsp3 value[0.45. These non-flat scaffolds may cover 83 % of ring systems that are absent from screening set.
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    Journal Title
    Springer Science Reviews
    Volume
    1
    Issue
    1-2
    DOI
    https://doi.org/10.1007/s40362-013-0014-7
    Copyright Statement
    © The Author(s) 2013. This is a Springer Open Choice license agreement which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
    Subject
    Cheminformatics and Quantitative Structure-Activity Relationships
    Publication URI
    http://hdl.handle.net/10072/58568
    Collection
    • Journal articles

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