Docking ranks, physico-chemical properties, inhibition values, and ligand efficiencies for virtual screening hits.

For chemical structures see Figure 7.1using the total score of docking for ranking (after application of the pharmacophore filter).2using the score divided by the number of heavy atoms of the molecule for ranking (after application of the pharmacophore filter).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.4average values of three independent measurements, standard deviation in brackets.