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 | -2.74 | -0.08 | -2.82 | 109.89 | |
| 116 |
|
6111 | NO2 | -3.66 | 0.9 | -2.76 | 100.09 | |
| 117 |
|
6111 | Cl | -2.16 | -0.16 | -2.32 | 48.26 | |
| 48 |
|
6113 | Br | -1.9 | 0.01 | -1.89 | 23.37 | |
| 120 |
|
6111 | CH3 | -1.46 | -0.43 | -1.89 | 23.22 | |
| 37 |
|
6097 | Cl | -1.83 | 0.1 | -1.73 | 17.78 | |
| 111 |
|
6111 | NH2 | -1.56 | 0.07 | -1.49 | 11.9 | |
| 114 |
|
6111 | OCH3 | -1.63 | 0.29 | -1.34 | 9.3 | |
| 97 |
|
6095 | Cl | -0.86 | -0.34 | -1.2 | 7.42 | |
| 38 |
|
6097 | Br | -1.97 | 0.79 | -1.18 | 7.21 |
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
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6097 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
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 |
High
|
Low
|
Middle |
Middle |
Low
|
Middle |
Middle |
High
|
Middle |
Middle |
| 6113 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6115 |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
