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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...

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Detalhes bibliográficos
Publicado no:ChemMedChem
Main Authors: Wagner, Vincent, Jantz, Linda, Briem, Hans, Sommer, Kai, Rarey, Matthias, Christ, Clara D.
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5725703/
https://ncbi.nlm.nih.gov/pubmed/28977738
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cmdc.201700478
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