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 | -2.36 | -0.35 | -2.71 | 91.57 | |
| 48 |
|
6113 | Br | -1.96 | -0.52 | -2.48 | 62.72 | |
| 117 |
|
6111 | Cl | -1.49 | -0.46 | -1.95 | 25.67 | |
| 120 |
|
6111 | CH3 | -1.22 | -0.65 | -1.87 | 22.64 | |
| 116 |
|
6111 | NO2 | -2.48 | 0.61 | -1.87 | 22.51 | |
| 47 |
|
6113 | Cl | -0.9 | -0.72 | -1.62 | 14.85 | |
| 111 |
|
6111 | NH2 | -0.78 | -0.41 | -1.19 | 7.25 | |
| 119 |
|
6111 | CF3 | -0.37 | -0.78 | -1.15 | 6.77 | |
| 88 |
|
6115 | Br | -0.61 | -0.08 | -0.69 | 3.16 | |
| 50 |
|
6113 | CH3 | -1.15 | 0.51 | -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
|
Low
|
Middle |
Middle |
Middle |
Middle |
| 6113 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 6115 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
