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 |
|---|---|---|---|---|---|---|---|---|
| 48 |
|
6113 | Br | -2.93 | 0.16 | -2.77 | 101.44 | |
| 118 |
|
6111 | Br | -2.06 | -0.56 | -2.62 | 78.67 | |
| 117 |
|
6111 | Cl | -1.71 | -0.66 | -2.37 | 51.91 | |
| 47 |
|
6113 | Cl | -2.04 | -0.18 | -2.22 | 40.64 | |
| 111 |
|
6111 | NH2 | -1.51 | -0.35 | -1.86 | 22.27 | |
| 120 |
|
6111 | CH3 | -1.12 | -0.72 | -1.84 | 21.46 | |
| 116 |
|
6111 | NO2 | -1.94 | 0.28 | -1.66 | 15.91 | |
| 88 |
|
6115 | Br | -1.43 | -0.19 | -1.62 | 14.87 | |
| 44 |
|
6113 | OCH3 | -1.69 | 0.36 | -1.33 | 9.16 | |
| 113 |
|
6111 | OH | -1.07 | -0.05 | -1.12 | 6.5 |
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
|
Middle |
Low
|
Low
|
Low
|
Low
|
Middle |
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
|
Middle |
Low
|
Low
|
| 6111 |
Middle |
Low
|
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Middle |
Middle |
| 6113 |
High
|
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Middle |
Low
|
| 6115 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
