TABLE 2.

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
    Indoramine340.4−491.29−121.281
    Nifuroxazide274.2−447.124−86.3983
    Tiaprofenic acid258.3−396.031−71.4197
    Donepezil370.4−499.284−70.7016
    Chlorzoxazone169.6−344.493−69.6008
    Salicylic acid138.1−336.595−66.156
Reference, 3-oxo-C12-HSL297.4−129.739
Known LasR binders
    3-Oxo-C12-(2-aminophenol)305.4−470.817−93.8255
    Patulin154.1−354.068−70.1662
    4-NPO140.1−305.698−63.1366
    Furanone C30257.9−265.816−47.9107
    Penicillic acid170.2−315.51675.4073
    TP-1568.6−497.462220.864
    TP-5385.2−398.532431.434
  • 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.