AILDE

Job detail

Selected Ligand: UNK

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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
18		1930	Br	-2.03	0.27	-1.76	18.69
17		1930	Cl	-1.35	0.14	-1.21	7.53
88		1926	Br	-1.14	-0.06	-1.2	7.4
128		1915	Br	-1.24	0.32	-0.93	4.68
87		1926	Cl	-0.77	-0.11	-0.88	4.32
108		1914	Br	-0.76	-0.1	-0.86	4.2
119		1905	CF3	-0.71	-0.15	-0.86	4.18
28		1916	Br	-0.64	-0.16	-0.8	3.82
44		1921	OCH3	-0.67	-0.13	-0.8	3.79
68		1928	Br	-1.1	0.38	-0.72	3.34

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
1898	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1901	Middle	Middle	Middle	Middle	Low	Middle	Low	Low	Middle	Low
1903	Middle	Middle	Middle	Middle	Low	Middle	Middle	Low	Middle	Low
1905	Middle	Middle	Middle	Middle	Middle	Middle	Middle	Low	Middle	Low
1914	Middle	Low	Middle	Middle	Low	Middle	Low	Low	Middle	Low
1915	Middle	Low	Middle	Middle	Low	Low	Low	Low	Low	Low
1916	Middle	Low	Low	Middle	Low	Low	Middle	Low	Low	Low
1917	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1918	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1919	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1921	Low	Middle	Low	Low	Low	Low	Low	Low	Middle	Low
1926	Middle	Low	Middle	Middle	Low	Middle	Low	Middle	Middle	Middle
1928	Middle	Low	Low	Middle	Low	Low	Low	Low	Low	Low
1930	Middle	Low	Middle	Middle	Low	Middle	Low	Middle	Low	Middle

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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