Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design. - Jain, Ajay N.; Brueckner, Alexander C.; Jorge, Christine; Cleves, Ann E.; Khandelwal, Purnima; Cortes, Janet Caceres; Mueller, Luciano (Journal of Computer-Aided Molecular Design, 2023)