Cargando…
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...
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 |
Ejemplares similares
-
Conformation of
the Macrocyclic Drug Lorlatinib in
Polar and Nonpolar Environments: A MD Simulation and NMR Study
por: Peng, Cheng, et al.
Publicado: (2019) -
Cell Permeability of Isomeric Macrocycles: Predictions
and NMR Studies
por: Begnini, Fabio, et al.
Publicado: (2021) -
Solution Conformations Shed Light on PROTAC Cell Permeability
por: Atilaw, Yoseph, et al.
Publicado: (2020) -
Solubility prediction in the bRo5 chemical space: where are we right now?
por: Ermondi, Giuseppe, et al.
Publicado: (2020) -
Macrocycles
in
Drug Discovery—Learning from
the Past for the Future
por: Garcia Jimenez, Diego, et al.
Publicado: (2023)