Induced-fit docking score and binding free energy (MM-GBSA) between the selected most active inhibitor 4b and co-crystal GSK299423 on enzyme 2XCS.

Contributions	IFD (kcal mol−1)		Contributions	MM-GBSA (kcal mol−1)
	4h	GSK299423		4h	GSK299423
G score a	−10.943	−7.282	ΔGBindi	−26.486	−31.474
G Lipo b	−3.636	−3.915	ΔGCoulj	−28.447	−7.131
G Hbond g	−0.864	−0.160	ΔGCovk	6.971	3.087
G evdW c	−63.857	−51.923	ΔGH-bondl	−0.824	−0.337
G eCoul d	−18.569	−3.558	ΔGLipom	−9.005	−13.585
G emodel e	−135.299	−74.950	ΔGPackingn	−0.290	−0.096
G energy f	−82.426	−55.481	ΔGSolvo	65.332	45.518
IFDscoreh	−1814.744	−1803.088	ΔGvdWp	−60.222	−58.930

^aGlide score.

^bGlide lipophilic contact plus phobic attractive term in the glide score.

^cGlide van der Waals energy.

^dGlide Coulomb energy.

^eGlide model energy.

^fGlide energy.

^gGlide hydrogen-bonding.

^hInduced fit docking score.

ⁱFree energy of binding.

^jCoulomb energy.

^kCovalent energy (internal energy).

^lHydrogen bonding.

^mLipophilic energy (nonpolar contribution estimated by solvent accessible surface area).

ⁿGeneralized Born electrostatic solvation energy.

^ovan der Waals energy.

^pπ–π packing energy.