Table 7. 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.

ID	Rank_total1	Rank_heav2
	(Setup3)	(Setup3)
3	3344	45
	(3)	(3)
4	36	17
	(4)	(4)
7	802	3782
	(3)	(3)
8	532	3313
	(1)	(1)

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.