Job detail
Selected Ligand: SAG
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 36 |
|
8049 | NO2 | -6.31 | 0.36 | -5.95 | 20365.55 | |
| 76 |
|
8046 | NO2 | -4.64 | 0.37 | -4.27 | 1245.01 | |
| 108 |
|
8051 | Br | -2.41 | -0.74 | -3.15 | 189.71 | |
| 86 |
|
8059 | NO2 | -2.86 | 0.18 | -2.68 | 87.52 | |
| 107 |
|
8051 | Cl | -1.11 | -0.81 | -1.92 | 24.48 | |
| 110 |
|
8051 | CH3 | -1.09 | -0.53 | -1.62 | 14.81 | |
| 146 |
|
8055 | NO2 | -1.87 | 0.31 | -1.56 | 13.55 | |
| 37 |
|
8049 | Cl | -0.86 | -0.64 | -1.5 | 12.11 | |
| 98 |
|
8078 | Br | -0.81 | -0.62 | -1.43 | 10.84 | |
| 33 |
|
8049 | OH | -1.4 | 0 | -1.4 | 10.26 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 8045 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8046 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
High
|
Low
|
Low
|
| 8049 |
Middle |
Low
|
Low
|
Middle |
Low
|
Middle |
Low
|
High
|
Middle |
Middle |
| 8050 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8051 |
High
|
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8052 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8055 |
Middle |
Low
|
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Low
|
Low
|
| 8059 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 8060 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8062 |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
| 8064 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8068 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8069 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8072 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 8076 |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
| 8078 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8080 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
