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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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Pubblicato in:ACS Med Chem Lett
Autori principali: Begnini, Fabio, Poongavanam, Vasanthanathan, Atilaw, Yoseph, Erdelyi, Mate, Schiesser, Stefan, Kihlberg, Jan
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2021
Accesso online: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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