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Issue 67, 2017
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Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction

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Abstract

Free energy perturbation theory, in combination with enhanced sampling of protein–ligand binding modes, is evaluated in the context of fragment-based drug design, and used to design two new small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction.

Graphical abstract: Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction

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Publication details

The article was received on 12 Jul 2017, accepted on 02 Aug 2017 and first published on 02 Aug 2017


Article type: Communication
DOI: 10.1039/C7CC05379G
Citation: Chem. Commun., 2017,53, 9372-9375
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    Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction

    D. J. Cole, M. Janecek, J. E. Stokes, M. Rossmann, J. C. Faver, G. J. McKenzie, A. R. Venkitaraman, M. Hyvönen, D. R. Spring, D. J. Huggins and W. L. Jorgensen, Chem. Commun., 2017, 53, 9372
    DOI: 10.1039/C7CC05379G

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