Daniel J. Cole, Matej Janecek, Jamie E. Stokes, Maxim Rossmann, John C. Faver, Grahame J. McKenzie, Ashok R. Venkitaraman, Marko Hyvönen, David R. Spring, David J. Huggins and William L. Jorgensen
Chemical Communications 53, 9372-9375 (2017)
DOI 10.1039/C7CC05379G
Pubmed: 28787041
PDB coordinates: 5OBR (3D view)
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.