AILDE

Job detail

Selected Ligand: X77

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
83	4696	OH	0.44	0.24	0.68	0.32
109	4683	CF3	-0.36	1.05	0.69	0.31
51	4709	NH2	-1.26	1.99	0.73	0.3
29	4732	CF3	0.21	0.57	0.78	0.27
108	4683	Br	-0.43	1.21	0.78	0.27
158	4725	Br	-0.06	0.86	0.8	0.26
144	4720	OCH3	-0.32	1.14	0.82	0.25
208	4708	Br	-0.06	0.92	0.86	0.24
28	4732	Br	-0.02	0.92	0.9	0.22
127	4667	Cl	-0.15	1.06	0.91	0.22

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
4667	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4668	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4669	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4672	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4673	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4674	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4676	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4677	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4678	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4682	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4683	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4685	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4687	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4696	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4697	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4698	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4707	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
4711	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4715	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4717	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4719	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4720	Low	Low	Low	Low	Low	Low	Low	Low	Low	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
4726	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4728	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4729	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4731	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4732	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low