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Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies
[Image: see text] Conformation-dependent 3D descriptors have been shown to provide better predictions of the physicochemical properties of macrocycles than 2D descriptors. However, the computational identification of relevant conformations for macrocycles is nontrivial. Herein, we report that the Ca...
Autores principales: | Begnini, Fabio, Poongavanam, Vasanthanathan, Atilaw, Yoseph, Erdelyi, Mate, Schiesser, Stefan, Kihlberg, Jan |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2021
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8201747/ https://www.ncbi.nlm.nih.gov/pubmed/34136079 http://dx.doi.org/10.1021/acsmedchemlett.1c00126 |
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