Table 4.

Inhibitory activities $p{\text{K}}_{\text{i}}^{app}$ for the C4 set predicted with the best fitting equations obtained from the $E_{EL,MTP}^{(10)}+E_{Das}$ and $E_{MP2}$ models

Inh.	Exp.a	$E_{EL,MTP}^{(10)}+E_{Das}$		E MP2
		C4	C4*	C4	C4*
fr-28	6.4	6.8	6.4	6.5	7.0
fr-11	6.1	5.1	4.8	5.1	5.7
fr-24	5.6	6.2	6.9	6.5	5.4
RMSE${}^b$		0.7	1.0	0.8	0.4

The model has the same gradient $\mathit{\alpha }$ as the corresponding C7 model ($E=\mathit{\alpha }·p{K}_i^{app}+\mathit{\beta }$)

The data sets with the unminimized compound 24 complex are marked by *

See model parameters in Table S9 in the Supplementary material

${}^{\text{a}}$Experimental $p{\text{K}}_{\text{i}}^{app}$ values are taken from Ref. [20]

${}^{\text{b}}$Root mean square error of $p{\text{K}}_{\text{i}}^{app}$ prediction