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 |
|---|---|---|---|---|---|---|---|---|
| 158 |
|
6095 | NO2 | -4.91 | 1.38 | -3.53 | 360.36 | |
| 141 |
|
6113 | Br | -2.87 | -0.33 | -3.2 | 206.81 | |
| 91 |
|
6097 | Br | -3.53 | 0.39 | -3.14 | 187.28 | |
| 19 |
|
6111 | OCH3 | -2.42 | -0.55 | -2.97 | 140.47 | |
| 38 |
|
6091 | NO2 | -3.39 | 0.48 | -2.91 | 127.47 | |
| 12 |
|
6111 | CF3 | -2.21 | -0.69 | -2.9 | 126.39 | |
| 11 |
|
6111 | Br | -2.53 | -0.21 | -2.74 | 96.88 | |
| 151 |
|
6095 | Br | -2.32 | -0.22 | -2.54 | 68.94 | |
| 28 |
|
6115 | NO2 | -3.15 | 0.62 | -2.53 | 67.52 | |
| 142 |
|
6113 | CF3 | -1.68 | -0.82 | -2.5 | 64.42 |
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
|
Middle |
Low
|
Low
|
Low
|
| 6086 |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6087 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6088 |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6091 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
High
|
Low
|
Low
|
| 6093 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
| 6095 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
High
|
Low
|
Low
|
| 6097 |
High
|
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
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 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Low
|
| 6111 |
Middle |
High
|
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
High
|
Middle |
| 6113 |
High
|
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Middle |
Middle |
| 6115 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Middle |
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
