AILDE

Job detail

Selected Ligand: LIG

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
71	1452	Br	-1.78	-0.53	-2.31	47.38
68	1457	NO2	-2.33	0.36	-1.97	26.84
182	1461	CF3	-1.58	-0.07	-1.65	15.76
188	1461	NO2	-2.59	0.94	-1.65	15.76
78	1452	NO2	-2.08	0.8	-1.28	8.52
189	1461	OCH3	-1.42	0.24	-1.18	7.09
74	1452	Cl	-0.57	-0.44	-1.01	5.35
48	1431	NO2	-1.51	0.55	-0.96	4.96
58	1429	NO2	-1.18	0.35	-0.83	3.99
187	1461	NH2	-1	0.24	-0.76	3.52

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
1421	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1427	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1429	Low	Low	Low	Low	Low	Low	Low	Middle	Low	Low
1431	Low	Low	Low	Low	Low	Low	Middle	Middle	Low	Low
1433	Low	Low	Low	Low	Low	Low	Middle	Low	Low	Low
1439	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1441	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1444	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1448	Low	Low	Low	Low	Low	Low	Low	Low	Low	Middle
1449	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1452	Middle	Low	Middle	Middle	Low	Low	Low	Middle	Low	Low
1453	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1454	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1455	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1457	Low	Low	Low	Low	Low	Low	Low	Middle	Middle	Low
1461	Low	Middle	Middle	Low	Low	Low	Middle	Middle	Middle	Low
1464	Middle	Low	Low	Middle	Low	Middle	Middle	Low	Low	Middle
1466	Middle	Middle	Middle	Middle	Low	Middle	Middle	Low	Middle	Low
1468	Middle	Middle	Middle	Middle	Low	Middle	Middle	Middle	Low	Low
1470	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
1472	Middle	Low	Low	Low	Low	Low	Middle	Middle	Low	Low