Fragment-based design of selective GPCR ligands guided by free energy simulations

Fragment-based drug discovery relies on successful optimization of weakly binding ligands for affinity and selectivity. Herein, we explored strategies for structure-based evolution of fragments binding to a G protein-coupled receptor. Molecular dynamics simulations combined with rigorous free energy...

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Detalles Bibliográficos
Autores principales: Matricon, Pierre, Vo, Duc Duy, Gao, Zhan-Guo, Kihlberg, Jan, Jacobson, Kenneth A., Carlsson, Jens
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8603191/
https://www.ncbi.nlm.nih.gov/pubmed/34734588
http://dx.doi.org/10.1039/d1cc03202j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8603191/
https://www.ncbi.nlm.nih.gov/pubmed/34734588
http://dx.doi.org/10.1039/d1cc03202j

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