AILDE

Job detail

Selected Ligand: SPH

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
118	12778	Br	1.27	0.18	1.45	0.09
371	12777	NH2	1.92	0.01	1.93	0.04
120	12778	CH3	2.04	0.07	2.11	0.03
116	12778	NO2	1.74	0.72	2.46	0.02
117	12778	Cl	2.34	0.12	2.46	0.02
113	12778	OH	2.24	0.72	2.96	0.01
119	12778	CF3	3.39	-0.42	2.97	0.01
373	12777	OH	2.3	0.46	2.76	0.01
376	12777	NO2	2.37	0.69	3.06	0.01
380	12777	CH3	3.22	-0.55	2.67	0.01

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
12765	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12767	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12768	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12771	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12772	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12773	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12774	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12777	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12778	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12780	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12782	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12784	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12785	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12787	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12788	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12790	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12791	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12793	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12794	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12796	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12797	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12799	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12800	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12802	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12803	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12805	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12806	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12808	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12809	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12811	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12812	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12814	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12815	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12817	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12818	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12820	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12821	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12822	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low