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 | -2.31 | -1.41 | -3.72 | 496.01 | |
| 118 |
|
6111 | Br | -3.24 | -0.34 | -3.58 | 392.37 | |
| 116 |
|
6111 | NO2 | -3.83 | 0.29 | -3.54 | 363.87 | |
| 166 |
|
6109 | NO2 | -2.87 | -0.26 | -3.13 | 184.99 | |
| 46 |
|
6113 | NO2 | -3.17 | 0.32 | -2.85 | 115.24 | |
| 117 |
|
6111 | Cl | -2.29 | -0.41 | -2.7 | 90.08 | |
| 96 |
|
6095 | NO2 | -4.53 | 1.92 | -2.61 | 78.12 | |
| 136 |
|
6076 | NO2 | -2.4 | -0.09 | -2.48 | 63.04 | |
| 120 |
|
6111 | CH3 | -2.07 | -0.37 | -2.44 | 58.82 | |
| 48 |
|
6113 | Br | -1.87 | -0.45 | -2.31 | 47.48 |
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 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
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 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6091 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 6093 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6095 |
Middle |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6097 |
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Low
|
| 6100 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6101 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6109 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
High
|
Middle |
Low
|
| 6111 |
High
|
High
|
Middle |
Middle |
Low
|
Middle |
Middle |
High
|
Middle |
Middle |
| 6113 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
High
|
Middle |
Middle |
| 6115 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
