Computationally-guided Optimization of Small-Molecule Inhibitors of the Aurora A Kinase–tpx2 Protein–protein Interaction

Daniel J. Cole,Matej Janecek,Jamie E. Stokes,Maxim Rossmann,John C. Faver,Grahame J. McKenzie,Ashok R. Venkitaraman,Marko Hyvonen,David R. Spring,David J. Huggins,William L. Jorgensen

Chemical communications（2017）

引用 14|浏览31

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摘要

Computational binding free energy predictions were validated against experiment and used to design new inhibitors of an important protein–protein interaction.

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