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Computationally-Guided Optimization of Small-Molecule Inhibitors of the Aurora A Kinase – TPX2 Protein-Protein Interaction

Lookup NU author(s): Dr Daniel ColeORCiD



This is the authors' accepted manuscript of an article that has been published in its final definitive form by Royal Society of Chemistry, 2017.

For re-use rights please refer to the publisher's terms and conditions.


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.

Publication metadata

Author(s): Cole DJ, Janecek M, Stokes JE, Rossmann M, Faver JC, McKenzie GJ, Venkitaraman AR, Hyvönen M, Spring DR, Huggins DJ, Jorgensen WL

Publication type: Article

Publication status: Published

Journal: Chemical Communications

Year: 2017

Volume: 53

Issue: 67

Pages: 9372-9375

Print publication date: 28/08/2017

Online publication date: 02/08/2017

Acceptance date: 02/08/2017

Date deposited: 02/08/2017

ISSN (print): 1359-7345

ISSN (electronic): 1364-548X

Publisher: Royal Society of Chemistry


DOI: 10.1039/C7CC05379G


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