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 |
|---|
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
|
Middle |
Low
|
Low
|
| 16014 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16017 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16018 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16019 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16020 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16023 |
Middle |
Low
|
Low
|
Middle |
Low
|
Middle |
Middle |
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 |
Middle |
Low
|
Low
|
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
| 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
|
Middle |
| 16040 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 16044 |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
| 16046 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16048 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
