AILDE

Job detail

Selected Ligand: SUB

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
295	7013	COOH	-2.69	0.65	-2.04	29.94
205	7029	COOH	-2.52	0.58	-1.94	25.48
76	7004	NO2	-1.67	-0.11	-1.78	19.6
128	7035	Br	-1.38	-0.33	-1.71	17.23
58	7030	Br	-1.6	-0.1	-1.7	17.11
285	7024	COOH	-2.27	0.61	-1.66	15.95
108	6991	Br	-1.19	-0.3	-1.49	11.93
168	7025	Br	-1.24	-0.06	-1.3	8.8
164	7025	OCH3	-1.06	-0.21	-1.27	8.34
90	7022	CH3	-0.95	-0.21	-1.16	6.88

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
6983	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6984	Middle	Low	Middle	Middle	Low	Low	Low	Low	Low	Low
6985	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6990	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
6991	Middle	Middle	Middle	Middle	Middle	Low	Middle	Low	Low	Low
6993	Low	Low	Low	Low	Low	Middle	Low	Low	Low	Low
6995	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6998	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6999	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7001	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7002	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7004	Low	Middle	Middle	Low	Low	Low	Middle	Middle	Low	Low
7010	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7012	Low	Low	Low	Low	Low	Low	Low	Low	Low	Middle
7013	Middle	Middle	Middle	Middle	Middle	Middle	Low	Middle	Middle	Middle
7021	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7022	Middle	Low	Middle	Middle	Low	Low	Low	Low	Low	Middle
7023	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7024	Middle	Low	Middle	Middle	Middle	Low	Low	Low	Low	Low
7025	Middle	Middle	Middle	Middle	Middle	Middle	Low	Middle	Middle	Middle
7026	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7027	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7028	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7029	Low	Low	Middle	Low	Middle	Low	Middle	Low	Middle	Low
7030	Middle	Low	Middle	Middle	Low	Middle	Low	Low	Middle	Middle
7033	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7035	Middle	Low	Middle	Middle	Low	Low	Middle	Middle	Low	Low
7037	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7042	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7043	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low