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 |
|---|---|---|---|---|---|---|---|---|
| 116 |
|
6111 | NO2 | -4.24 | 0.5 | -3.74 | 514.91 | |
| 6 |
|
6087 | NO2 | -3.33 | -0.15 | -3.48 | 328.78 | |
| 38 |
|
6097 | Br | -3.06 | 0.12 | -2.94 | 135.75 | |
| 96 |
|
6095 | NO2 | -4.57 | 1.74 | -2.83 | 112.3 | |
| 119 |
|
6111 | CF3 | -1.85 | -0.69 | -2.54 | 69.5 | |
| 34 |
|
6097 | OCH3 | -2.7 | 0.42 | -2.28 | 44.55 | |
| 118 |
|
6111 | Br | -2.2 | -0.06 | -2.26 | 43.05 | |
| 86 |
|
6115 | NO2 | -2.33 | 0.27 | -2.06 | 30.92 | |
| 36 |
|
6097 | NO2 | -3.54 | 1.5 | -2.04 | 29.98 | |
| 37 |
|
6097 | Cl | -2.02 | 0.06 | -1.96 | 26.18 |
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
|
Middle |
Low
|
Low
|
| 6077 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6080 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 6086 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6087 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
High
|
Low
|
Low
|
| 6088 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6091 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 6093 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6095 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
High
|
Low
|
Low
|
| 6097 |
High
|
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Low
|
| 6100 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6101 |
Middle |
Low
|
Middle |
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 |
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
| 6115 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
