AILDE

Job detail

Selected Ligand: LIG

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
118	9181	Br	-1.38	-0.43	-1.81	20.61
117	9181	Cl	-1.03	-0.78	-1.81	20.36
308	9229	Br	-1.08	-0.32	-1.4	10.27
18	9214	Br	-0.85	-0.36	-1.21	7.49
248	9217	Br	-0.89	-0.25	-1.14	6.7
244	9217	OCH3	-0.85	-0.26	-1.11	6.41
249	9217	CF3	-0.81	-0.25	-1.06	5.89
208	9198	Br	-0.61	-0.42	-1.03	5.58
307	9229	Cl	-0.7	-0.32	-1.02	5.51
205	9198	COOH	-0.87	-0.09	-0.96	4.98

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
9179	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9180	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9181	Middle	Low	Low	Middle	Low	Low	Low	Low	Low	Low
9183	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9184	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9186	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9187	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9189	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9195	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9197	Low	Low	Low	Low	Low	Middle	Low	Low	Low	Low
9198	Middle	Middle	Middle	Middle	Middle	Low	Low	Middle	Low	Middle
9200	Middle	Low	Middle	Middle	Low	Low	Low	Low	Middle	Low
9202	Middle	Low	Middle	Middle	Low	Low	Low	Low	Middle	Low
9203	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
9205	Low	Low	Low	Low	Low	Middle	Low	Low	Low	Low
9206	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9209	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9211	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9213	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9214	Middle	Middle	Middle	Middle	Low	Middle	Low	Middle	Middle	Middle
9216	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9217	Middle	Middle	Middle	Middle	Low	Middle	Low	Middle	Middle	Middle
9224	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9226	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9227	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9229	Middle	Low	Middle	Middle	Low	Middle	Low	Low	Middle	Low
9230	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9232	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9233	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9235	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9236	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
9237	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low