Table 4.

A comparison between the experimental binding free energy¹ for the unprotonated benzimidazole derivatives and those predicted using the CGenFF force field

Ligand	$\Delta {\mathit{G}}_{ref,exp}^{unprot}$	ΔGCGenFF
BZ	−4.4	−4.4±0.0
ABZ	−6.6	−4.3±0.5
CBZ	−6.0	−5.7±0.5
FBZ	−2.3	−0.3±0.7
TBZ	−3.0	−0.8±0.5
	MUE	1.4
	Pearson (R)	0.9
	Spearman	0.7