AILDE

Job detail

Selected Ligand: 8E8

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
56	4342	NO2	-3.75	1.07	-2.68	87.02
38	4338	Br	-1.82	-0.45	-2.27	44.27
88	4311	Br	-1.67	-0.32	-1.99	27.63
108	4314	Br	-1.8	-0.09	-1.89	23.26
58	4342	Br	-1.78	0.17	-1.61	14.63
109	4314	CF3	-0.99	-0.61	-1.6	14.33
21	4351	NH2	-1.27	-0.33	-1.6	14.31
37	4338	Cl	-0.96	-0.52	-1.48	11.77
51	4342	NH2	-1.66	0.27	-1.39	10.15
110	4314	CH3	-1.09	-0.29	-1.38	9.99

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
4298	Middle	Low	Low	Middle	Low	Middle	Low	Low	Low	Low
4299	Middle	Middle	Middle	Middle	Low	Low	Low	Middle	Middle	Low
4300	Middle	Middle	Middle	Middle	Low	Low	Low	Low	Low	Low
4302	Middle	Middle	Middle	Middle	Low	Low	Low	Low	Middle	Low
4303	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4310	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4311	Middle	Low	Middle	Middle	Low	Low	Low	Middle	Middle	Low
4312	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4313	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4314	Middle	Middle	Middle	Middle	Low	Middle	Low	Middle	Middle	Low
4315	Middle	Middle	Middle	Middle	Low	Low	Low	Middle	Middle	Low
4317	Low	Low	Low	Low	Low	Middle	Low	Low	Low	Low
4318	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
4320	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4326	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4330	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4331	Low	Low	Middle	Low	Low	Low	Middle	Low	Low	Middle
4337	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4338	Middle	Low	Middle	Middle	Low	Low	Middle	Low	Low	Middle
4340	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4342	Middle	Low	Low	Middle	Low	Low	Middle	Middle	Low	Low
4347	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4349	Low	Low	Low	Low	Low	Low	Middle	Low	Low	Low
4351	Low	Low	Low	Low	Low	Low	Middle	Low	Low	Low
4353	Low	Low	Low	Low	Low	Low	Middle	Middle	Low	Middle
4355	Low	Low	Low	Middle	Low	Middle	Middle	Middle	Low	Low