Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation

Macrocycles play an increasing role in drug discovery, but their synthesis is often demanding. Computational tools that suggest macrocyclization based on a known binding mode and that estimate the binding affinity of these macrocycles could have a substantial impact on the medicinal chemistry design...

Descripción completa

Detalles Bibliográficos
Autores principales: Wagner, Vincent, Jantz, Linda, Briem, Hans, Sommer, Kai, Rarey, Matthias, Christ, Clara D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2017
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5725703/
https://www.ncbi.nlm.nih.gov/pubmed/28977738
http://dx.doi.org/10.1002/cmdc.201700478

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5725703/
https://www.ncbi.nlm.nih.gov/pubmed/28977738
http://dx.doi.org/10.1002/cmdc.201700478

Ejemplares similares