Table 4.

Small-scale Virtual Screening of T4 Lysozyme L99A against a Library of 30 Ligands ^a

Ligand	Experimental	AutoDock4	MF-FEB
	ΔGexp (kcal/mol)	Score (kcal/mol)	Δ ΔGbinding (kcal/mol)	ΔGsite (kcal/mol)	ΔGsolvation (kcal/mol)
n-butylbenzene	−6.70 ± 0.02	−6.20	−3.5 ± 0.4	−4.6 ± 0.2	−1.0 ± 0.5
propylbenzene	−6.55 ± 0.02	−5.46	−8.3 ± 0.6	−9.1 ± 0.7	−0.8 ± 0.1
isobutylbenzene	−6.51 ± 0.06	−5.50	−3.9 ± 0.6	−5.3 ± 0.5	−1.4 ± 0.3
ethylbenzene	−5.76 ± 0.07	−4.84	−7.3 ± 0.2	−8.5 ± 0.3	−1.2 ± 0.2
thianaphthene	−5.71 ± 0.05	−5.07	−7.0 ± 0.5	−10.0 ± 0.2	−3.0 ± 0.4
toluene	−5.52 ± 0.04	−4.19	−6.4 ± 0.4	−7.6 ± 0.06	−1.1 ± 0.4
benzofuran	−5.46 ± 0.03	−4.69	−5.5 ± 0.6	−9.5 ± 0.5	−4.0 ± 0.2
4-ethyltoluene	−5.42 ± 0.01	−5.77	−7.3 ± 0.1	−8.6 ± 0.06	−1.2 ± 0.03
benzene	−5.19 ± 0.16	−3.72	−4.5 ± 1.1	−5.2 ± 1.2	−0.7 ± 0.2
indene	−5.13 ± 0.01	−5.03	−6.1 ± 1.0	−9.3 ± 0.3	−3.2 ± 0.6
3-ethyltoluene	−5.12 ± 0.02	−5.72	−6.6 ± 0.4	−7.7 ± 0.2	−1.1 ± 0.3
indole	−4.89 ± 0.06	−4.85	−3.0 ± 0.2	−10.2 ± 0.2	−7.2 ± 0.3
m-xylene	−4.75 ± 0.15	−4.33	−5.2 ± 0.4	−6.1 ± 0.2	−0.9 ± 0.3
p-xylene	−4.67 ± 0.06	−4.37	−4.2 ± 1.0	−5.3 ± 1.2	−1.1 ± 0.4
o-xylene	−4.60 ± 0.06	−4.50	−5.9 ± 2.4	−6.9 ± 2.5	−1.2 ± 0.4
2-ethyltoluene	−4.56 ± 0.06	−5.53	−6.9 ± 0.9	−7.9 ± 0.5	−1.0 ± 0.7
pyridine	NB	−3.30	−1.0 ± 0.4	−5.4 ± 0.4	−4.4 ± 0.3
phenol	NB	−4.10	−1.1 ± 0.4	−7.4 ± 0.3	−6.2 ± 0.2
cyclohexane	NB	−4.07	−1.6 ± 1.1	−0.2 ± 1.6	1.4 ± 0.5
p-cresol	NB	−4.55	−2.0 ± 0.3	−7.9 ± 0.6	−5.9 ± 0.3
1,1-diethylurea	NB	−3.96	2.2 ± 0.5	−8.8 ± 0.4	−11.0 ± 0.8
aniline	NB	−3.99	−3.0 ± 0.8	−8.7 ± 0.5	−5.7 ± 0.3
benzyl alcohol	NB	−4.47	−0.02 ± 1.3	−7.4 ± 0.9	−7.4 ± 0.5
trans- cinnamaldehyde	NB	−5.56	−1.8 ± 0.4	−8.0 ± 0.12	−6.3 ± 0.4
tert- butylbenzene	NB	−5.09	−6.7 ± 1.3	−8.1 ± 1.2	−1.4 ± 0.3
ethanol	NB	−2.13	5.6 ± 0.1	2.3 ± 0.2	−3.4 ± 0.3
quinoline	NB	−5.01	−3.7 ± 0.5	−10.2 ± 0.7	−6.5 ± 0.2
1-heptoanol	NB	−5.19	−4.8 ± 0.6	−8.0 ± 0.9	−3.3 ± 0.6
azulene	NB	−5.38	−0.8 ± 0.3	−4.6 ± 0.3	−3.8 ± 0.1
furan	NB	−2.76	−3.7 ± 0.3	−4.2 ± 0.2	−0.4 ± 0.1

^aListed are ΔG_exp observations and calculated AutoDock scores and MF-FEB ΔΔG_binding. NB indicates a non-binding molecule (experimentally determined).