Table 1. Top Virtual Screening Hits across the Six PIF Pocket Models.

Compound structurea		Docking rankb						Kd μMc (95% CI)	LEd
		M1	M1R	M2	M2R	M3	M3R
1		6	39	29	66	1	2	39.1 (35.2-43.2)	0.25
2		109	189	31	297	14	76	>200	-
3		2808	158	125	125	491	294	39.4 (36.8-42.2)	0.26

^aCharged states are depicted assuming a physiological pH of 7.4.

^bRanks reported do not consider the molecules discarded by the geometry filter.

^cK_d was calculated from the IC₅₀ in the FP assay using an equation that accounts for ligand depletion.¹

^dLigand efficiency (LE) is calculated as binding energy (ΔG, kcal/mol) per non-hydrogen atom.