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Discovery of a Novel Chemotype of Tyrosine Kinase Inhibitors by Fragment-Based Docking and Molecular Dynamics

[Image: see text] We have discovered a novel chemical class of inhibitors of the EphB4 tyrosine kinase by fragment-based high-throughput docking followed by explicit solvent molecular dynamics simulations for assessment of the binding mode. The synthesis of a single derivative (compound 7) of the hi...

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Hlavní autoři: Zhao, Hongtao, Dong, Jing, Lafleur, Karine, Nevado, Cristina, Caflisch, Amedeo
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2012
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4025670/
https://ncbi.nlm.nih.gov/pubmed/24900387
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ml3001984
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