Job detail
Selected Ligand: IBP
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 148 |
|
8873 | Br | -1.79 | -0.65 | -2.44 | 58.36 | |
| 57 |
|
8879 | Cl | -1.97 | -0.4 | -2.37 | 52.05 | |
| 146 |
|
8873 | NO2 | -1.93 | -0.11 | -2.04 | 29.89 | |
| 28 |
|
8875 | Br | -1.57 | -0.39 | -1.96 | 26.27 | |
| 58 |
|
8879 | Br | -2.39 | 0.63 | -1.76 | 18.96 | |
| 86 |
|
8865 | NO2 | -2.27 | 0.64 | -1.64 | 15.28 | |
| 27 |
|
8875 | Cl | -1.17 | -0.42 | -1.59 | 14.11 | |
| 56 |
|
8879 | NO2 | -2.65 | 1.21 | -1.44 | 11 | |
| 61 |
|
8870 | NH2 | -1.29 | -0.08 | -1.37 | 9.85 | |
| 147 |
|
8873 | Cl | -0.43 | -0.73 | -1.16 | 6.91 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 8863 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8864 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 8865 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 8866 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8870 |
Low
|
Low
|
Low
|
Middle |
Low
|
Middle |
Middle |
Middle |
Low
|
Middle |
| 8871 |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
| 8873 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 8875 |
Middle |
Low
|
Low
|
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
| 8878 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8879 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 8882 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8883 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
| 8884 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8885 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8887 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8888 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 8889 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
