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
118	4720	Br	-0.68	-0.3	-0.98	5.13
114	4720	OCH3	-0.91	0.08	-0.83	3.97
117	4720	Cl	-0.24	-0.33	-0.57	2.57
120	4720	CH3	-0.47	0.06	-0.41	1.98
24	4719	OCH3	0.18	-0.22	-0.04	1.07
119	4720	CF3	0.09	-0.12	-0.04	1.06
78	4736	Br	0.64	-0.42	0.22	0.69
21	4719	NH2	0.77	-0.5	0.27	0.63
112	4720	F	0.59	-0.27	0.32	0.58
116	4720	NO2	-0.05	0.51	0.46	0.46

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
4684	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4686	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4688	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4690	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4692	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4695	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4696	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4704	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4705	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4706	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4708	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4709	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4710	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4712	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4713	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4714	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4715	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4716	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4719	Low	Low	Low	Low	Low	Low	Low	Low	Middle	Low
4720	Middle	Middle	Middle	Middle	Low	Low	Low	Low	Middle	Low
4722	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4723	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4725	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4728	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4730	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4734	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4736	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low