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Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction

DOI: 10.1039/C7CC05379G DOI Help

Authors: Daniel J. Cole (Yale University; Newcastle University) , Matej Janecek (University of Cambridge) , Jamie E. Stokes (University of Cambridge) , Maxim Rossmann (University of Cambridge) , John C. Faver (Yale University) , Grahame J. Mckenzie (University of Cambridge) , Ashok R. Venkitaraman (University of Cambridge) , Marko Hyvonen (University of Cambridge) , David R. Spring (University of Cambridge) , David J. Huggins (University of Cambridge; Cavendish Laboratory) , William L. Jorgensen (Yale University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Chem. Commun. , VOL 53 , PAGES 9372 - 9375

State: Published (Approved)
Published: August 2017

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.

Subject Areas: Chemistry, Biology and Bio-materials, Medicine


Instruments: I04-1-Macromolecular Crystallography (fixed wavelength)

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