All molecules in DS were classified as "active" and "inactive" using a cutoff value of 10 μM for LasR and PqsR, while 12 μM was used for RhlR. These cutoff values were chosen based on the mean minus one standard deviation of biological activity. Then, the following steps were applied to prepare the molecules: 1) the largest fragment in each molecule was selected; 2) non-organic molecules were removed; 3) charges were neutralized by adding and/or removing hydrogens where possible; 4) it was ensured that the most potent acid groups were ionized first in partially ionized molecules; 5) stereochemistry was removed; 6) the most populated tautomer was selected; 7) duplicate molecules were discarded. This curation was done with RDKit [23] and MolVS [24] library.