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
128	9230	Br	-1.96	-0.3	-2.26	43.48
309	9229	CF3	-2.02	-0.14	-2.16	36.9
249	9217	CF3	-1.65	-0.02	-1.67	16.27
78	9197	Br	-1.41	-0.13	-1.54	13.12
127	9230	Cl	-1.17	-0.35	-1.52	12.64
306	9229	NO2	-2.15	0.68	-1.47	11.61
308	9229	Br	-1.58	0.16	-1.42	10.76
304	9229	OCH3	-1.21	-0.14	-1.35	9.5
244	9217	OCH3	-1.37	0.04	-1.33	9.19
307	9229	Cl	-1.23	-0.09	-1.32	9.07

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	Low	Low	Low	Low	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	Middle	Low	Middle	Middle	Low	Low	Middle	Middle	Low	Low
9195	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9197	Middle	Middle	Middle	Middle	Low	Middle	Low	Middle	Low	Low
9198	Middle	Middle	Middle	Middle	Middle	Low	Middle	Middle	Low	Middle
9200	Middle	Middle	Middle	Middle	Low	Low	Low	Low	Middle	Low
9202	Middle	Low	Middle	Middle	Low	Low	Low	Low	Low	Low
9203	Low	Low	Low	Middle	Low	Middle	Low	Low	Low	Low
9205	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9206	Middle	Middle	Middle	Middle	Low	Low	Low	Middle	Low	Low
9209	Middle	Low	Low	Middle	Low	Middle	Low	Low	Middle	Low
9211	Middle	Low	Middle	Middle	Low	Middle	Low	Low	Low	Middle
9213	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9214	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9216	Low	Low	Low	Low	Low	Low	Low	Low	Low	Middle
9217	Middle	Middle	Middle	Middle	Low	Middle	Middle	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	Middle	Middle	Middle	Low	Middle	Low	Middle	Middle	Middle
9230	Middle	Middle	Middle	Middle	Low	Middle	Low	Middle	Low	Middle
9232	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9233	Middle	Low	Low	Middle	Low	Middle	Low	Low	Low	Low
9235	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9236	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
9237	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low