Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein
Daniel J Cole1, Matej Janecek2, Jamie E Stokes3
1Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA and School of Chemistry, Newcastle University, Newcastle upon Tyne NE1 7RU, UK. daniel.cole@ncl.ac.uk.
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.


