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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...

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Détails bibliographiques
Publié dans:ACS Med Chem Lett
Auteurs principaux: Begnini, Fabio, Poongavanam, Vasanthanathan, Atilaw, Yoseph, Erdelyi, Mate, Schiesser, Stefan, Kihlberg, Jan
Format: Artigo
Langue:Inglês
Publié: American Chemical Society 2021
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC8201747/
https://ncbi.nlm.nih.gov/pubmed/34136079
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsmedchemlett.1c00126
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