Ligands and Receptors with Broad Binding Capabilities Have Common Structural Characteristics: An Antibiotic Design Perspective.

Statistical analyses with ANCOVA indicate a similar trend as the normalized grid scores: there is a marginally significant difference between MBS homomers and their homologs ( Figure 2 E), and the difference is largest between monomers and their homologs ( Figure 2 F).

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We find that in both sets 1 and 2, optimization resulted in a highly significant increase in the number of rotatable bonds in all VAE optimized batches ( Figure 10 ) and that there is a weak but significant correlation between the change in rotatable bonds and improvement in grid score (note that in the case of set 1 it is significant [ p = 7.88 × 10 –4 ] only after removing the outliers with a rotatable bond change of −2).

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