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 |
|---|---|---|---|---|---|---|---|---|
| 149 |
|
6093 | Br | -1.37 | 0.02 | -1.35 | 9.48 | |
| 91 |
|
6091 | NO2 | -1.52 | 0.22 | -1.3 | 8.75 | |
| 167 |
|
6097 | CH3 | -1.5 | 0.22 | -1.28 | 8.44 | |
| 97 |
|
6091 | CH3 | -0.75 | -0.44 | -1.19 | 7.23 | |
| 139 |
|
6095 | Br | -1.64 | 0.49 | -1.15 | 6.80 | |
| 48 |
|
6111 | NH2 | -0.78 | -0.37 | -1.15 | 6.78 | |
| 168 |
|
6097 | NH2 | -1.47 | 0.37 | -1.1 | 6.28 | |
| 163 |
|
6097 | COOH | -1.67 | 0.66 | -1.01 | 5.35 | |
| 169 |
|
6097 | Br | -2.65 | 0.31 | -2.34 | 49.27 | |
| 161 |
|
6097 | NO2 | -3.45 | 1.17 | -2.28 | 44.71 |
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 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
High
|
Middle |
Low
|
| 6087 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6088 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6091 |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 6093 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 6095 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 6097 |
Middle |
Low
|
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
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 |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
High
|
Middle |
Middle |
| 6113 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 6115 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
