Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

[Image: see text] Optimization of binding affinities for ligands to their target protein is a primary objective in rational drug discovery. Herein, we report on a collaborative study that evaluates various compounds designed to bind to the SET and MYND domain-containing protein 3 (SMYD3). SMYD3 is a...

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Detalles Bibliográficos
Autores principales: Wan, Shunzhou, Bhati, Agastya P., Wright, David W., Wall, Ian D., Graves, Alan P., Green, Darren, Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9131449/
https://www.ncbi.nlm.nih.gov/pubmed/35508076
http://dx.doi.org/10.1021/acs.jcim.2c00255

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9131449/
https://www.ncbi.nlm.nih.gov/pubmed/35508076
http://dx.doi.org/10.1021/acs.jcim.2c00255

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