Job detail
Selected Ligand: SAL
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 35 |
|
11731 | OCH3 | -10.82 | 0 | -10.82 | 68957435.82 | |
| 41 |
|
11738 | NO2 | -5.54 | 1.39 | -4.15 | 1019.23 | |
| 6 |
|
11736 | Cl | -2.46 | -0.71 | -3.17 | 198.86 | |
| 9 |
|
11736 | Br | -3.8 | 0.73 | -3.07 | 166.37 | |
| 49 |
|
11738 | Br | -2.44 | -0.17 | -2.61 | 78.12 | |
| 29 |
|
11734 | Br | -1.87 | -0.16 | -2.03 | 29.58 | |
| 1 |
|
11736 | NO2 | -5.39 | 3.47 | -1.92 | 24.46 | |
| 26 |
|
11734 | Cl | -1.59 | -0.29 | -1.88 | 23.06 | |
| 42 |
|
11738 | CF3 | -1.88 | 0.03 | -1.85 | 21.78 | |
| 48 |
|
11738 | NH2 | -2.29 | 0.68 | -1.61 | 14.74 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 11731 |
Low
|
Low
|
High
|
Low
|
High
|
Low
|
High
|
High
|
High
|
High
|
| 11734 |
Middle |
Low
|
Low
|
Middle |
Low
|
Middle |
Low
|
Middle |
Low
|
Middle |
| 11736 |
High
|
Middle |
Middle |
High
|
Low
|
Middle |
Middle |
Middle |
Low
|
Low
|
| 11738 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
High
|
Low
|
Low
|
| 11740 |
Low
|
Low
|
Low
|
Low
|
High
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
