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
148	8052	Br	-5.01	0.11	-4.9	3540.06
149	8052	CF3	-4.15	0.23	-3.92	687.66
147	8052	Cl	-3.78	0	-3.78	542.13
146	8052	NO2	-4.7	1.06	-3.64	432.46
150	8052	CH3	-3.16	0.3	-2.86	117.39
143	8052	OH	-1.68	0.2	-1.48	11.76
6	8074	NO2	-1.63	0.43	-1.2	7.37
93	8046	OH	-1.42	0.6	-0.82	3.95
144	8052	OCH3	-1.24	0.45	-0.79	3.7
142	8052	F	-0.63	-0.15	-0.78	3.68

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
8041	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8042	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8046	Low	Low	Low	Low	Low	Low	Low	Low	Low	Middle
8048	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8049	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8051	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8052	High	High	High	High	Low	Middle	Low	High	Middle	Middle
8054	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8056	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8057	Low	Low	Low	Low	Low	Middle	Low	Low	Low	Middle
8061	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8062	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8064	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
8066	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8070	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8071	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8074	Low	Low	Low	Low	Low	Low	Middle	Middle	Low	Low
8078	Low	Low	Low	Low	Low	Middle	Low	Low	Low	Low
8080	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
8082	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low