Table 3. Top-Lead Compounds Formed the Largest Binding Affinity to AChE by ML Calculations^a.

N0	ChEMBL ID	name	ΔGML	ΔGdock	ΔGEXPb	IC50	log(BB)
1	CHEMBL293277	trifluoroacetophenone	–12.18	–9.4		4.61 ± 0.34	0.05
2	CHEMBL86868	3′-methyl-2,2,2-trifluoroacetophenone	–12.16	–10.4	–11.8066	0.35 ± 0.03	0.08
3	CHEMBL292454	benzyl trifluoromethyl ketone	–12.07	–9.9		0.51 ± 0.09	0.05
4	CHEMBL1200607	perflexane	–12.02	–12.4		50.75 ± 3.73	1.05
5	CHEMBL74630	1-[4-(trifluoromethyl)phenyl]but-1-en-3-one	–11.95	–11.0		26.33 ± 2.18	0.05
6	CHEMBL75566	trifluoromethylstyryl ketone	–11.88	–10.8		0.33 ± 0.05	0.07
7	CHEMBL500823	methyl nonafluorobutyl ether	–11.83	–10.5		52.65 ± 4.14	0.50
8	CHEMBL659	galantamine	–8.46	–11.7	–8.8272−86	2.10 ± 0.17	–0.24

^aThe unit of energy and IC₅₀ is of kcal mol^–1 and μM.

^bThe experimental binding free energy ΔG_EXP, which was calculated from the reported association constant^66,72−86 via the formula ΔG_EXP=RT ln(k_i), where R is the gas constant, T is the absolute temperature, and k_i is the association constant.