Rerank scores, similarity scores, and molecular weights of the acquired compounds, the reference ligand, and the known LasR binding compounds included for comparisona

CompoundMol wtSimilarity scoreRerank score
Acquired compounds
    Tiaprofenic acid258.3−396.031−71.4197
    Salicylic acid138.1−336.595−66.156
Reference, 3-oxo-C12-HSL297.4−129.739
Known LasR binders
    Furanone C30257.9−265.816−47.9107
    Penicillic acid170.2−315.51675.4073
  • a The compounds were ranked on the basis of their rerank scores. The scores of the individual compounds are the best of five scores derived from independent docking rounds.