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 |
|---|---|---|---|---|---|---|---|---|
| 18 |
|
6111 | NO2 | -2.55 | -0.61 | -3.16 | 193.83 | |
| 19 |
|
6111 | OCH3 | -1.85 | -0.65 | -2.5 | 64.72 | |
| 12 |
|
6111 | CF3 | -1.15 | -1.32 | -2.47 | 60.98 | |
| 24 |
|
6115 | Cl | -1.04 | -1.34 | -2.38 | 52.94 | |
| 21 |
|
6115 | Br | -1.65 | -0.63 | -2.28 | 44.92 | |
| 141 |
|
6113 | Br | -1.69 | -0.42 | -2.11 | 33.96 | |
| 11 |
|
6111 | Br | -1.59 | -0.51 | -2.1 | 33.36 | |
| 29 |
|
6115 | OCH3 | -1.36 | -0.43 | -1.79 | 19.85 | |
| 13 |
|
6111 | CH3 | -0.91 | -0.86 | -1.77 | 19.26 | |
| 28 |
|
6115 | NO2 | -2.12 | 0.43 | -1.69 | 16.76 |
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 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
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
|
Middle |
Low
|
Low
|
| 6088 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6091 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 6093 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6095 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6097 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6100 |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6101 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6109 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
| 6111 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
High
|
Middle |
Low
|
| 6113 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Middle |
| 6115 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Middle |
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
