AILDE

Job detail

Selected Ligand: 339

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Screening Result for All Compounds

Compound Number	Molecule	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement	Binding Mode
399		3794	Br	-5.37	-0.39	-5.76	14727.92
397		3794	CH3	-4.49	-0.4	-4.89	3450.24
395		3794	OCH3	-4.47	-0.4	-4.87	3381.92
219		3760	Br	-4.18	-0.46	-4.64	2309.76
411		3789	NO2	-5.8	1.5	-4.3	1293.62
396		3794	Cl	-3.76	-0.24	-4	785.25
291		3733	NO2	-4.85	0.95	-3.9	669.35
216		3760	Cl	-3.21	-0.44	-3.65	441.51
61		3790	NO2	-3.45	0.28	-3.17	198.36
422		3822	CF3	-2.08	-0.83	-2.91	129.08

Activity Improvement Level Matrix

Low: Fold<=1, Middle: 1<Fold<=100, High: Fold>100

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
3733	Low	Low	Low	Low	Low	Low	Middle	High	Low	Low
3734	Low	Low	Low	Low	Low	Low	Low	Middle	Low	Low
3737	Low	Low	Low	Low	Low	Low	Middle	Middle	Low	Middle
3739	Low	Low	Low	Low	Low	Low	Middle	Middle	Low	Middle
3741	Middle	Low	Low	Low	Low	Low	Low	Middle	Middle	Low
3742	High	Low	Middle	Middle	Low	Low	Low	Low	Low	Low
3744	Middle	Low	Middle	Low	Low	Low	Low	Low	Low	Low
3745	Middle	Low	Middle	Low	Low	Low	Low	Low	Low	Low
3747	Low	Low	Middle	Low	Low	Low	Low	Middle	Low	Low
3748	Low	Low	Middle	Middle	Middle	Middle	Low	Middle	Low	Low
3752	Low	Low	Low	Low	Low	Low	Middle	Middle	Low	Middle
3758	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
3759	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
3760	High	Middle	Low	High	Low	Middle	Low	Middle	Middle	Low
3761	Low	Low	Low	Low	Low	Low	Low	Low	Low	Middle
3763	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
3769	Low	Middle	Low	Low	Low	Low	Low	Low	Low	Low
3770	Middle	Low	Middle	Low	Low	Low	Low	Low	Middle	Low
3771	Low	Middle	Low	Low	Low	Low	Low	Low	Low	Low
3773	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
3774	Low	Middle	Low	Low	Middle	Low	Low	Low	Low	Low
3775	Middle	Middle	Low	Low	Low	Low	Low	Middle	Low	Low
3776	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
3777	Middle	Low	Low	Low	Low	Low	Low	Low	Middle	Low
3779	Low	Middle	Middle	Low	Low	Low	Middle	Low	Middle	Middle
3789	Low	Middle	Middle	Low	Low	Low	Middle	High	Low	Low
3790	Low	Middle	Middle	Low	Low	Low	Middle	High	Low	Low
3792	Low	Middle	Middle	Low	Low	Low	Middle	Middle	Middle	Middle
3793	Low	Middle	Low	Low	Low	Low	Low	Low	Low	Low
3794	High	Middle	High	High	Middle	Low	Low	Middle	High	Low
3795	Middle	Middle	Low	Middle	Low	Low	Low	Middle	Low	Low
3796	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
3797	Low	Middle	Low	Low	Low	Low	Middle	Low	Low	Low
3798	Low	Middle	Low	Low	Middle	Low	Middle	Middle	Low	Low
3799	Low	Low	Low	Low	Low	Low	Low	Middle	Low	Low
3801	Low	Middle	Middle	Low	Middle	Low	Middle	Middle	Middle	Middle
3805	Low	Middle	Low	Low	Low	Low	Low	Low	Low	Middle
3808	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
3809	Low	Middle	Low	Low	Middle	Low	Low	Low	Low	Low
3810	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
3811	Middle	Middle	Middle	Middle	Low	Low	Low	Middle	Low	Low
3814	Low	Middle	Low	Low	Middle	Low	Low	Low	Low	Low
3816	Low	Middle	Middle	Low	Low	Low	Low	Middle	Middle	Low
3820	Middle	Middle	Low	Low	Low	Low	Low	Middle	Low	Low
3822	Middle	High	Low	Middle	Low	Low	Low	Middle	Low	Low

Heat Map Result Analysis

the redder the higher activity for this compound

Screening Activity Analysis

Key Laboratory of Pesticide & Chemical Biology of Ministry of Education College of Chemistry

Central China Normal University

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