Fig. 6: Discovery of broad-spectrum antibacterial polymers bearing β3-amino acid.
From: AI-guided few-shot inverse design of HDP-mimicking polymers against drug-resistant bacteria
a Various β3-amino acid generated in the discovery process with fixed dimethyl (DM) subunit. Note that all subunits are achiral. x and y are defined as the percentages of a positively charged subunit and a hydrophobic subunit in β-amino acid polymers, respectively. b 3D-projection of the bioactivities on the values of the minimum inhibitory concentration for S. aureus (MICS.aureus), E. coli (MICE.coli) and the value of minimum concentration to cause 10% hemolysis (HC10) for the generated β3-amino acid polymers with fixed DM subunit. Blue plots describe the distribution of each generated polymer coordinated with (HC10, MICS.aureus and MICE.coli) according to the predicted value. Orange plots are the projection on (HC10, MICS.aureus) space, green plots are the projection on (HC10, MICE.coli) space, while purple plots are the projection on (MICS.aureus, MICE.coli) space. Red stars are polymers reaching three desired properties of MICS.aureus < 25, MICE.coli < 25 and HC10 > 100, simultaneously.
