Correction to: Journal of Computer-Aided Molecular Design (2023) 37:519–535 https://doi.org/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.
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
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Jain, A.N., Brueckner, A.C., Jorge, C. et al. Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design. J Comput Aided Mol Des 38, 12 (2024). https://doi.org/10.1007/s10822-024-00556-2
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DOI: https://doi.org/10.1007/s10822-024-00556-2