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 |
|---|---|---|---|---|---|---|---|---|
| 128 |
|
16019 | Br | -1.81 | -1.32 | -3.13 | 184.25 | |
| 56 |
|
16017 | NO2 | -2.84 | 0.01 | -2.83 | 112.7 | |
| 130 |
|
16019 | CH3 | -0.68 | -1.16 | -1.84 | 21.63 | |
| 127 |
|
16019 | Cl | -0.76 | -0.83 | -1.59 | 14.28 | |
| 57 |
|
16017 | Cl | -0.62 | -0.38 | -1 | 5.28 | |
| 53 |
|
16017 | OH | -1.29 | 0.34 | -0.95 | 4.91 | |
| 146 |
|
16014 | NO2 | -0.57 | -0.09 | -0.66 | 2.99 | |
| 123 |
|
16019 | OH | -0.22 | -0.37 | -0.59 | 2.66 | |
| 58 |
|
16017 | Br | -0.29 | -0.13 | -0.42 | 2 | |
| 52 |
|
16017 | F | -0.23 | -0.05 | -0.28 | 1.61 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 16013 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16014 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 16017 |
Middle |
Low
|
Low
|
Middle |
Low
|
Middle |
Low
|
High
|
Low
|
Middle |
| 16018 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16019 |
High
|
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
| 16020 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16023 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16027 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16028 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16030 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16032 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16036 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16037 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16040 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16044 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16046 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16048 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
