AILDE

Job detail

Selected Ligand: YM2

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
38	12658	Br	-2.27	-0.82	-3.09	174.11
37	12658	Cl	-1.13	-1.21	-2.34	49.83
36	12658	NO2	-1.77	0.29	-1.48	11.89
40	12658	CH3	0.02	-0.06	-0.04	1.08
18	12695	Br	1.65	-1.34	0.31	0.59
108	12697	Br	1.82	-0.81	1.01	0.19
17	12695	Cl	2.49	-1.44	1.05	0.17
32	12658	F	2.12	-1.01	1.11	0.16
31	12658	NH2	1.1	0.02	1.12	0.15
288	12687	Br	1.52	-0.29	1.23	0.13

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
12644	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12645	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12646	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12648	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12649	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12653	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12657	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12658	High	Low	Middle	Middle	Low	Low	Low	Middle	Low	Low
12660	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12662	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12666	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12667	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12669	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12670	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12673	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12674	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12675	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12676	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12678	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12679	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12681	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12682	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12686	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12687	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12688	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12689	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12695	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12697	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12700	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
12702	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low