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
328	7772	Br	-5.79	0.06	-5.73	14144.77
330	7772	CH3	-5.38	-0.27	-5.65	12384.49
326	7772	NO2	-4.79	0.8	-3.99	773.02
327	7772	Cl	-3.82	0.18	-3.64	436.11
329	7772	CF3	-3.14	-0.25	-3.39	286.86
290	7766	CH3	-2.92	-0.1	-3.02	153.44
238	7795	Br	-2.63	-0.1	-2.73	94.93
300	7780	CH3	-2.32	-0.26	-2.58	74.13
298	7780	Br	-2.22	-0.14	-2.36	51.54
288	7766	Br	-1.94	0.03	-1.91	24.1

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
7741	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7742	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7745	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7746	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7747	Middle	Low	Low	Low	Low	Low	Low	Low	Middle	Low
7749	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
7750	Middle	Low	Middle	Low	Low	Low	Low	Low	Low	Low
7751	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7753	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7754	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7759	Low	Low	Low	Low	Low	Low	Middle	Low	Low	Low
7761	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7763	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7764	Middle	Low	Middle	Low	Low	Low	Low	Low	Low	Low
7766	Middle	Low	High	Low	Low	Low	Low	Low	Low	Low
7767	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7771	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7772	High	High	High	High	Low	Middle	Low	High	Low	Low
7773	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7774	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7775	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7777	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7778	Middle	Low	Middle	Low	Low	Low	Low	Low	Low	Low
7780	Middle	Low	Middle	Low	Low	Low	Low	Low	Middle	Low
7781	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7783	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7785	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7786	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7790	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7793	Middle	Low	Middle	Low	Low	Low	Middle	Low	Middle	Low
7795	Middle	Low	Middle	Middle	Low	Low	Middle	Low	Low	Low
7797	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7799	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7801	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low