Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction†
Daniel J.
Cole, 
*ab
Matej
Janecek,
cd
Maxim
Rossmann,
e
Ashok R.
Venkitaraman,
c
Marko
Hyvönen,
e
David R.
Spring,
d
David J.
Huggins
cdf
and
William L.
Jorgensen
a
*ab
Matej
Janecek,
cd
Maxim
Rossmann,
e
Ashok R.
Venkitaraman,
c
Marko
Hyvönen,
e
David R.
Spring,
d
David J.
Huggins
cdf
and
William L.
Jorgensen
a
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.
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