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.

SUBMITTER: Cole DJ 

PROVIDER: S-EPMC5591577 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature