Job detail
Selected Ligand: LIG
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 131 |
|
6095 | NO2 | -5.1 | 1.35 | -3.75 | 523.79 | |
| 49 |
|
6111 | Br | -2.75 | -0.66 | -3.41 | 295.89 | |
| 41 |
|
6111 | NO2 | -4.01 | 0.89 | -3.12 | 180.84 | |
| 46 |
|
6111 | Cl | -1.94 | -0.78 | -2.72 | 93.95 | |
| 31 |
|
6076 | NO2 | -3.54 | 1.02 | -2.52 | 66.69 | |
| 139 |
|
6095 | Br | -2.4 | -0.1 | -2.5 | 64.11 | |
| 42 |
|
6111 | CF3 | -1.79 | -0.49 | -2.28 | 44.86 | |
| 45 |
|
6111 | OCH3 | -2.02 | -0.01 | -2.03 | 29.76 | |
| 136 |
|
6095 | Cl | -1.6 | -0.36 | -1.96 | 26.26 | |
| 47 |
|
6111 | CH3 | -1.83 | -0.04 | -1.87 | 22.57 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 6075 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6076 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6077 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6080 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6086 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6087 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6088 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6091 |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 6093 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6095 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
High
|
Middle |
Low
|
| 6097 |
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
| 6100 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6101 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6109 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 6111 |
High
|
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
High
|
Middle |
Middle |
| 6113 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
| 6115 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
