Virtual screening for high affinity guests for synthetic supramolecular receptors

CULLEN, William, TUREGA, Simon, HUNTER, Christopher A. and WARD, Michael D. (2015). Virtual screening for high affinity guests for synthetic supramolecular receptors. Chemical Science, 6 (5), 2790-2794.

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Turega_Virtual_screening_for_high_affinity_guests_for_synthetic_supramolecular_receptors09Mar2015.pdf - Accepted Version
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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2015...
Link to published version:: https://doi.org/10.1039/C5SC00534E
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    Abstract

    The protein/ligand docking software GOLD, which was originally developed for drug discovery, has been used in a virtual screen to identify small molecules that bind with extremely high affinities (K ≈ 107 M-1) in the cavity of a cubic coordination cage in water. A scoring function was developed using known guests as a training set and modified by introducing an additional term to take account of loss of guest flexibility on binding. This scoring function was then used in GOLD to successfully identify 15 new guests and accurately predict the binding constants. This approach provides a powerful predictive tool for virtual screening of large compound libraries to identify new guests for synthetic hosts, thereby greatly simplifying and accelerating the process of identifying guests by removing the reliance on experimental trial-and-error.

    Item Type: Article
    Research Institute, Centre or Group - Does NOT include content added after October 2018: Biomolecular Sciences Research Centre
    Identification Number: https://doi.org/10.1039/C5SC00534E
    Page Range: 2790-2794
    Depositing User: Users 3084 not found.
    Date Deposited: 19 May 2015 09:25
    Last Modified: 08 Jul 2019 15:01
    URI: http://shura.shu.ac.uk/id/eprint/9735

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