Phenolic Acid-β-Cyclodextrin Complexation Study to Mask Bitterness in Wheat Bran: A Machine Learning-Based QSAR Study.

As can be seen from Figure 6 A, there is a positive trend between the binding affinity and the molecular descriptor, with syringic acid (ligand 18) having the highest molecular descriptor value, corresponding to the high number of oxygen atoms in its structure; five in total for this compound, resulting in a high contribution to the total polar surface area calculations as described above and a high binding energy value.

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