期刊
CHEMICAL COMMUNICATIONS
卷 53, 期 67, 页码 9372-9375出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cc05379g
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资金
- Marie Curie International Outgoing Fellowship within the seventh European Community Framework Programme
- Wellcome Trust Strategic Award [090340/Z/09/Z]
- Medical Research Council [MC_UU_12022/1, MC_UU_12022/8, ML/L007266/1]
- National Institutes of Health [GM32136]
- Wellcome Trust [090340/Z/09/Z] Funding Source: Wellcome Trust
- EPSRC [EP/K039520/1] Funding Source: UKRI
- MRC [MC_UU_12022/8, MR/L007266/1, MC_UU_12022/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K039520/1] Funding Source: researchfish
- Medical Research Council [MC_UU_12022/1, MR/L007266/1] Funding Source: researchfish
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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