Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Daniel J ColeMatej JanecekJamie E StokesMaxim RossmannJohn C FaverGrahame J McKenzieAshok R VenkitaramanMarko HyvönenDavid R SpringDavid J HugginsWilliam L JorgensenPublished in: Chemical communications (Cambridge, England) (2018)
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.