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 |
|---|---|---|---|---|---|---|---|---|
| 88 |
|
6115 | Br | -1.34 | -0.13 | -1.47 | 11.66 | |
| 48 |
|
6113 | Br | -2.22 | 0.93 | -1.29 | 8.53 | |
| 49 |
|
6113 | CF3 | -1.05 | 0.12 | -0.93 | 4.72 | |
| 90 |
|
6115 | CH3 | -0.31 | -0.59 | -0.9 | 4.45 | |
| 118 |
|
6111 | Br | -0.42 | -0.36 | -0.78 | 3.69 | |
| 47 |
|
6113 | Cl | -1.35 | 0.58 | -0.77 | 3.63 | |
| 50 |
|
6113 | CH3 | -1.38 | 0.63 | -0.75 | 3.47 | |
| 114 |
|
6111 | OCH3 | -0.39 | -0.35 | -0.74 | 3.44 | |
| 87 |
|
6115 | Cl | -0.52 | -0.21 | -0.73 | 3.37 | |
| 31 |
|
6097 | NH2 | -0.61 | 0.06 | -0.55 | 2.52 |
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
|
Middle |
Low
|
Low
|
Low
|
| 6100 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6101 |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6109 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6111 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
| 6113 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6115 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
