Accurate de novo design of membrane-traversing macrocycles

We use computational design coupled with experimental characterization to systematically investigate the design principles for macrocycle membrane permeability and oral bioavailability. We designed 184 6–12 residue macrocycles with a wide range of predicted structures containing noncanonical backbon...

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Veröffentlicht in:	Cell 2022-09, Vol.185 (19), p.3520-3532.e26
Hauptverfasser:	Bhardwaj, Gaurav, O’Connor, Jacob, Rettie, Stephen, Huang, Yen-Hua, Ramelot, Theresa A., Mulligan, Vikram Khipple, Alpkilic, Gizem Gokce, Palmer, Jonathan, Bera, Asim K., Bick, Matthew J., Di Piazza, Maddalena, Li, Xinting, Hosseinzadeh, Parisa, Craven, Timothy W., Tejero, Roberto, Lauko, Anna, Choi, Ryan, Glynn, Calina, Dong, Linlin, Griffin, Robert, van Voorhis, Wesley C., Rodriguez, Jose, Stewart, Lance, Montelione, Gaetano T., Craik, David, Baker, David
Format:	Artikel
Sprache:	eng
Schlagworte:	Amides - chemistry bioavailability computational design Hydrogen Hydrogen Bonding Lipids membrane permeability oral bioavailability peptide design peptides Peptides - chemistry therapeutics
Online-Zugang:	Volltext
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