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

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.

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Vydáno v:Chem Commun (Camb)
Hlavní autoři: Cole, Daniel J., Janecek, Matej, Stokes, Jamie E., Rossmann, Maxim, Faver, John C., McKenzie, Grahame J., Venkitaraman, Ashok R., Hyvönen, Marko, Spring, David R., Huggins, David J., Jorgensen, William L.
Médium: Artigo
Jazyk:Inglês
Vydáno: Royal Society of Chemistry 2017
Témata:
Chemistry
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5591577/
https://ncbi.nlm.nih.gov/pubmed/28787041
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7cc05379g
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