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 |
|---|---|---|---|---|---|---|---|---|
| 118 |
|
6111 | Br | -2.27 | -0.28 | -2.55 | 69.94 | |
| 48 |
|
6113 | Br | -1.92 | -0.24 | -2.16 | 36.94 | |
| 116 |
|
6111 | NO2 | -2.37 | 0.31 | -2.06 | 31.11 | |
| 120 |
|
6111 | CH3 | -1.41 | -0.62 | -2.03 | 29.54 | |
| 117 |
|
6111 | Cl | -1.6 | -0.37 | -1.97 | 26.57 | |
| 111 |
|
6111 | NH2 | -1.39 | -0.26 | -1.65 | 15.58 | |
| 119 |
|
6111 | CF3 | -0.64 | -0.9 | -1.54 | 12.97 | |
| 47 |
|
6113 | Cl | -0.9 | -0.48 | -1.38 | 9.94 | |
| 50 |
|
6113 | CH3 | -1.09 | 0.21 | -0.88 | 4.3 | |
| 46 |
|
6113 | NO2 | -1.45 | 0.81 | -0.64 | 2.91 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 6075 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6076 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
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
|
Low
|
Low
|
Low
|
| 6091 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6093 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6095 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6097 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
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
|
Low
|
Low
|
Low
|
Low
|
| 6111 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Middle |
Middle |
| 6113 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 6115 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
