Ranks for the in silico and in vitro screening hits when the HTS library is docked against AaIspE without prior filtering for physico-chemical properties or pharmacophore constraints.

For chemical structures see Figure 7 and Figure 9.1using the total score of docking for ranking.2using the score divided by the number of heavy atoms of the molecule for ranking.3setup 1: His25 protonated at ND, no ADP present; setup 2: His25 protonated at ND, ADP present; setup 3: His25 protonated at NE, no ADP present; setup 4: His25 protonated at NE, ADP present.