Job detail
Selected Ligand: PJE
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 90 |
|
4761 | CH3 | -1.03 | -13.22 | -14.25 | 20941527788.11 | |
| 175 |
|
4759 | COOH | -1.2 | -9.98 | -11.18 | 125648640.23 | |
| 88 |
|
4761 | Br | -1.69 | -9.4 | -11.09 | 107070708.36 | |
| 127 |
|
4770 | Cl | 0.15 | -10.79 | -10.64 | 50576621.41 | |
| 179 |
|
4759 | CF3 | 1.24 | -11.78 | -10.54 | 43098553.8 | |
| 28 |
|
4776 | Br | -1.87 | -8.46 | -10.33 | 30249796.04 | |
| 140 |
|
4773 | CH3 | 0.89 | -11.21 | -10.32 | 30008763.09 | |
| 22 |
|
4776 | F | -0.99 | -9.32 | -10.31 | 29267844.09 | |
| 94 |
|
4756 | OCH3 | -0.06 | -10.24 | -10.3 | 28602366.01 | |
| 85 |
|
4761 | COOH | 1.79 | -12.08 | -10.29 | 28261188.78 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 4748 |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
High
|
High
|
High
|
High
|
| 4750 |
High
|
Middle |
Middle |
High
|
Low
|
High
|
Low
|
High
|
Middle |
High
|
| 4752 |
Low
|
High
|
High
|
Low
|
Low
|
Low
|
High
|
High
|
Middle |
High
|
| 4753 |
Low
|
High
|
High
|
Low
|
Low
|
Low
|
High
|
High
|
High
|
High
|
| 4755 |
High
|
High
|
High
|
High
|
High
|
High
|
High
|
High
|
High
|
Middle |
| 4756 |
High
|
High
|
High
|
High
|
High
|
High
|
High
|
High
|
High
|
High
|
| 4758 |
High
|
High
|
High
|
High
|
Middle |
High
|
Low
|
Middle |
High
|
High
|
| 4759 |
High
|
High
|
High
|
High
|
High
|
High
|
High
|
High
|
Middle |
High
|
| 4761 |
High
|
High
|
High
|
High
|
High
|
High
|
Middle |
High
|
High
|
High
|
| 4763 |
Middle |
Low
|
Middle |
High
|
Low
|
High
|
Low
|
High
|
Low
|
High
|
| 4764 |
High
|
Middle |
High
|
High
|
Low
|
High
|
Low
|
High
|
Middle |
High
|
| 4767 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Middle |
Middle |
Low
|
| 4768 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
High
|
High
|
High
|
High
|
| 4769 |
Low
|
High
|
High
|
Low
|
Low
|
Low
|
Middle |
High
|
High
|
High
|
| 4770 |
High
|
Middle |
High
|
High
|
High
|
High
|
Low
|
High
|
High
|
High
|
| 4772 |
Middle |
Middle |
Low
|
High
|
Low
|
High
|
Low
|
Low
|
Low
|
High
|
| 4773 |
High
|
Middle |
High
|
High
|
Low
|
Middle |
Low
|
Middle |
High
|
High
|
| 4775 |
High
|
Low
|
Low
|
High
|
Low
|
High
|
Low
|
High
|
High
|
High
|
| 4776 |
High
|
High
|
High
|
High
|
Low
|
High
|
Low
|
High
|
Low
|
High
|
| 4778 |
High
|
High
|
High
|
High
|
Low
|
High
|
High
|
High
|
High
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
