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Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction.
- Source :
- Chemical Communications; 8/28/2017, Vol. 53 Issue 67, p9372-9375, 4p
- Publication Year :
- 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 13597345
- Volume :
- 53
- Issue :
- 67
- Database :
- Complementary Index
- Journal :
- Chemical Communications
- Publication Type :
- Academic Journal
- Accession number :
- 124665833
- Full Text :
- https://doi.org/10.1039/c7cc05379g