Issue 67, 2017

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

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

Supplementary files

Article information

Article type
Communication
Submitted
12 Jul 2017
Accepted
02 Aug 2017
First published
02 Aug 2017
This article is Open Access
Creative Commons BY license

Chem. Commun., 2017,53, 9372-9375

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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