Table 2.

The MM/GBSA binding energy scores and individual contributing energies.

Compounds	MMGBSA dG Bind	MMGBSA dGBindContribution
		Coulomb	Covalent	H-bond	solvent GB	vdw
Brepocitinib	−60.1315	−61.7106	3.9950	−4.3891	55.5333	−34.0907
Decernocitinib	−47.6964	−76.8374	14.4035	−3.4601	65.5055	−22.3610
Filgotinib	−44.1200	−59.6305	3.3934	−2.7584	65.9576	−26.1201
Ibrutinib	−77.1748	−167.7890	5.8154	−1.3588	147.4467	−28.3242