Table 3.

The total interaction energy at consecutive levels of theory, and energies for the $E_{EL,MTP}^{(10)}+E_{Das}$ and $E_{EL,MTP}^{(10)}+E_{CORR}^{(2)}$ models for the C4 set of inhibitors

Inhibitor	$p{\text{K}}_{\text{i}}^{app}$ a	$E_{EL,MTP}^{(10)}$	$E_{EL}^{(10)}$	$E^{(10)}$	$E_{SCF}$	$E_{MP2}$	$E_{EL,MTP}^{(10)}+E_{Das}$	$E_{EL,MTP}^{(10)}+E_{CORR}^{(2)}$
fr-25	6.5	−1.7	−16.9	32.9	24.6	−4.4	−48.8	−30.7
fr-28	6.4	−0.1	−11.7	21.4	16.0	−5.8	−33.4	−22.0
fr-11	6.1	1.0	−9.5	19.5	14.8	−2.4	−22.7	−16.2
fr-24	5.6	−0.2	−10.4	18.7	13.9	−6.0	−29.8	−20.1
R${}^{\text{b}}$		−0.44	−0.66	0.70	0.71	0.21	-0.59	-0.59
${N_{pred}}^{\text{c}}$		66.7	83.3	0.0	0.0	33.3	83.3	83.3
fr-24${}^{\ast }$	5.6	−2.1	−17.7	27.1	19.9	−1.7	−36.0	−23.7
R${}^{\ast \text{b}}$		0.27	0.28	0.14	0.17	−0.85	−0.35	−0.33
${N_{pred}^{\ast }}^{\text{c}}$		50.0	50.0	33.3	33.3	83.3	66.7	66.7

In units of kcal mol⁻¹

The data for the unminimized compound 24 complex are marked by *

${}^{\text{a}}$Experimental affinity values are taken from Ref. [20]

${}^{\text{b}}$Pearson correlation coefficient between the calculated energy and the experimental inhibitory activity

${}^{\text{c}}$Percentage of concordant pairs (%)