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 |
|---|---|---|---|---|---|---|---|---|
| 126 |
|
16019 | NO2 | -4.72 | 0.9 | -3.82 | 582.31 | |
| 128 |
|
16019 | Br | -2.62 | -0.15 | -2.77 | 101.86 | |
| 127 |
|
16019 | Cl | -1.35 | -0.23 | -1.58 | 14 | |
| 123 |
|
16019 | OH | -1.33 | 0.47 | -0.86 | 4.23 | |
| 122 |
|
16019 | F | -0.53 | -0.2 | -0.73 | 3.36 | |
| 18 |
|
16018 | Br | -0.51 | -0.18 | -0.69 | 3.18 | |
| 17 |
|
16018 | Cl | 0.18 | -0.26 | -0.08 | 1.15 | |
| 162 |
|
16030 | F | 0.16 | -0.12 | 0.04 | 0.93 | |
| 7 |
|
16023 | Cl | 0.45 | -0.25 | 0.2 | 0.72 | |
| 46 |
|
16027 | NO2 | -0.09 | 0.42 | 0.33 | 0.58 |
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
|
Low
|
Low
|
Low
|
| 16017 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16018 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16019 |
High
|
Low
|
Low
|
Middle |
Low
|
Middle |
Low
|
High
|
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
