Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design
Ajay N. Jain, Alexander C. Brueckner, Christine Jorge, Ann E. Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller
Abstract
Genes, proteins, chemicals, diseases, species, mutations and cell lines named across the full text — each resolved to its canonical identifier and authoritative record.
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Taxonomy
TopicsChemical Synthesis and Analysis · Click Chemistry and Applications
**Correction to: Journal of Computer-Aided Molecular Design (2023) 37:519–535 ** 10.1007/s10822-023-00524-2
In the original publication, the Fig. 3 was cropped during production and published incorrectly. The corrected Fig. 3 should have appeared as shown below.Fig. 3. Scheme for exploiting a macrocycle conformational preference to predict a bound pose, either using docking (protein structure shown in slate carbons at bottom left) or ligand similarity (exemplar conformer target shown in magenta carbons at bottom right). For the ligand-based score, a constant value of − 24.0 kcal/mol was added to the estimated strain energy in order to put the scores from the two protocols on the same rough scale
The original article has been corrected.