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 |
|---|---|---|---|---|---|---|---|---|
| 161 |
|
16030 | NH2 | -1.75 | -0.55 | -2.3 | 46.03 | |
| 68 |
|
16048 | Br | -1.18 | -0.73 | -1.91 | 24.36 | |
| 28 |
|
16040 | Br | -1.43 | -0.23 | -1.67 | 16.06 | |
| 7 |
|
16023 | Cl | -1.03 | -0.47 | -1.5 | 12.25 | |
| 162 |
|
16030 | F | -0.85 | -0.64 | -1.49 | 11.96 | |
| 27 |
|
16040 | Cl | -0.99 | -0.29 | -1.28 | 8.47 | |
| 163 |
|
16030 | OH | -1.12 | 0.02 | -1.1 | 6.26 | |
| 26 |
|
16040 | NO2 | -2.81 | 1.71 | -1.1 | 6.25 | |
| 67 |
|
16048 | Cl | 0.23 | -1.17 | -0.94 | 4.82 | |
| 66 |
|
16048 | NO2 | -0.52 | -0.42 | -0.94 | 4.8 |
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
