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
285	7024	COOH	-2.66	0.82	-1.84	21.5
209	7029	CF3	-1.23	-0.18	-1.41	10.55
210	7029	CH3	-1.31	0.09	-1.23	7.71
85	7022	COOH	-1.78	0.61	-1.17	7
206	7029	NO2	-1.87	0.73	-1.14	6.66
215	6993	COOH	-1.18	0.07	-1.11	6.4
205	7029	COOH	-1.6	0.6	-1	5.26
204	7029	OCH3	-0.98	0	-0.98	5.11
198	7001	Br	-1.34	0.44	-0.9	4.49
201	7029	NH2	-1.17	0.28	-0.89	4.43

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
6983	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6984	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6985	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6990	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6991	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6993	Middle	Low	Low	Middle	Middle	Middle	Low	Low	Low	Low
6995	Middle	Low	Low	Middle	Low	Low	Middle	Middle	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	Middle	Low	Low	Middle	Low	Low	Low	Low	Low	Low
7002	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7004	Low	Low	Middle	Low	Low	Low	Middle	Low	Low	Low
7010	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7012	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7013	Low	Low	Middle	Low	Low	Middle	Low	Low	Low	Middle
7021	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7022	Middle	Middle	Middle	Middle	Middle	Low	Low	Low	Low	Low
7023	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7024	Middle	Low	Middle	Low	Middle	Low	Low	Low	Middle	Low
7025	Middle	Low	Low	Low	Low	Low	Low	Low	Middle	Low
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	Middle	Middle	Low	Middle	Low	Middle	Middle	Middle	Middle
7030	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7033	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7035	Low	Low	Low	Low	Low	Low	Low	Low	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