AILDE

Job detail

Selected Ligand: UNK

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
48	7486	Br	3.3	-0.95	2.35	0.02
1	7482	NH2	53.47	-0.55	52.92	0
2	7482	F	7.55	-0.87	6.68	0
3	7482	OH	7.97	-0.56	7.41	0
4	7482	OCH3	12.76	-1.12	11.64	0
5	7482	COOH	61.7	-0.23	61.47	0
6	7482	NO2	11.97	-0.65	11.32	0
7	7482	Cl	10	-1.03	8.97	0
8	7482	Br	10.87	-1.38	9.49	0
9	7482	CF3	17.16	-1.93	15.23	0

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
7446	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7448	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7452	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7454	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7457	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7459	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7463	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7464	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7467	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7474	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7476	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7477	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7482	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7483	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7485	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7486	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7488	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7489	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7491	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7492	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7494	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7495	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7497	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7498	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7500	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low