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 |
|---|---|---|---|---|---|---|---|---|
| 119 |
|
6111 | CF3 | -1.67 | -0.89 | -2.56 | 71.7 | |
| 118 |
|
6111 | Br | -1.98 | -0.26 | -2.24 | 41.6 | |
| 116 |
|
6111 | NO2 | -2.33 | 0.31 | -2.02 | 29.14 | |
| 48 |
|
6113 | Br | -1.74 | -0.12 | -1.86 | 22.23 | |
| 120 |
|
6111 | CH3 | -1.12 | -0.6 | -1.72 | 17.56 | |
| 114 |
|
6111 | OCH3 | -0.89 | -0.69 | -1.58 | 14.02 | |
| 117 |
|
6111 | Cl | -1.09 | -0.34 | -1.43 | 10.9 | |
| 46 |
|
6113 | NO2 | -1.77 | 0.5 | -1.27 | 8.32 | |
| 49 |
|
6113 | CF3 | -1.11 | -0.06 | -1.17 | 7.03 | |
| 44 |
|
6113 | OCH3 | -0.47 | -0.48 | -0.95 | 4.9 |
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
|
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 |
Low
|
| 6113 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
| 6115 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
