Figure 4.

Molecular fingerprinting of the top-twenty phenolics. Compounds of the same colour and cluster were more similar than compounds of different colours and clusters. The top-twenty compounds were structurally different from the antibiotics which had the same colour (Green). Phenolics with similarity scores of zero and belonging to the same clusters were conformers, and in selecting the top five (highlighted in red colour), the conformer with the highest binding affinity that did not violate the Lipinski violation was selected among the top five. While avoiding the top-five phenolics that were conformers of each another, one common moiety that the top-five-ranked compounds had was resorcinol. Two (ZINC38337968 and ZINC03978503) of the top-five phenolics had a pyrogallol structure and from the cluster chart, these two compounds appeared to be the most similar among the top-five compounds. Only one (ZINC03978503) of the top-five phenolics had the catechol group. The top-five compounds all had a synthetic score of less than five.