Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

[Image: see text] Conformational flexibility is a major determinant of the properties of macrocycles and other drugs in beyond rule of 5 (bRo5) space. Prediction of conformations is essential for design of drugs in this space, and we have evaluated three tools for conformational sampling of a set of...

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Detalles Bibliográficos
Autores principales: Poongavanam, Vasanthanathan, Danelius, Emma, Peintner, Stefan, Alcaraz, Lilian, Caron, Giulia, Cummings, Maxwell D., Wlodek, Stanislaw, Erdelyi, Mate, Hawkins, Paul C. D., Ermondi, Giuseppe, Kihlberg, Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6173504/
https://www.ncbi.nlm.nih.gov/pubmed/30320271
http://dx.doi.org/10.1021/acsomega.8b01379

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6173504/
https://www.ncbi.nlm.nih.gov/pubmed/30320271
http://dx.doi.org/10.1021/acsomega.8b01379

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