Table 2.

Free energy of binding as predicted by MM-GBSA for a series of ligands identified by pharmacophore modeling, with known inhibitor ML188 as a reference.

ZINC ID	MM-GBSA
	3D23	2ZU2	3V3M	3TLO	OC43
09411012	−85.2	−84.6	−81.9	−77.5	−90.9
02426719	−103.0	−80.7	−85.5	−73.7	−109.3
02094118	−83.3	−90.8	−69.8	−82.8	−102.8
09346433	−92.5	−79.2	−81.9	−63.1	−103.4
ML188	−85.2	−77.4	−83.1	−78.5	−85.3