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Issue 5, 2015
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Virtual screening for high affinity guests for synthetic supramolecular receptors

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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.

Graphical abstract: Virtual screening for high affinity guests for synthetic supramolecular receptors

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Supplementary files

Article information


Submitted
11 Feb 2015
Accepted
10 Mar 2015
First published
10 Mar 2015

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2015,6, 2790-2794
Article type
Edge Article
Author version available

Virtual screening for high affinity guests for synthetic supramolecular receptors

W. Cullen, S. Turega, C. A. Hunter and M. D. Ward, Chem. Sci., 2015, 6, 2790
DOI: 10.1039/C5SC00534E

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