Job detail
Selected Ligand: UNK
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 41 |
|
4087 | Br | -1.88 | 0.18 | -1.7 | 17.15 | |
| 44 |
|
4087 | Cl | -1.21 | 0.12 | -1.09 | 6.21 | |
| 21 |
|
4086 | Br | -1.2 | 0.56 | -0.64 | 2.91 | |
| 24 |
|
4086 | Cl | -0.28 | -0.26 | -0.54 | 2.46 | |
| 1 |
|
4088 | Br | -0.66 | 0.28 | -0.38 | 1.9 | |
| 8 |
|
4088 | NO2 | -0.97 | 0.8 | -0.17 | 1.33 | |
| 11 |
|
4071 | Br | 0.09 | 0.03 | 0.12 | 0.82 | |
| 46 |
|
4087 | F | -0.23 | 0.37 | 0.14 | 0.8 | |
| 49 |
|
4087 | OCH3 | -0.25 | 0.51 | 0.26 | 0.65 | |
| 4 |
|
4088 | Cl | 0.09 | 0.19 | 0.28 | 0.62 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 4071 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 4073 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 4086 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 4087 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 4088 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
