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 |
|---|
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 7826 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7828 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7830 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7832 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7838 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7840 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7842 |
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
| 7848 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7850 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7851 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7853 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7854 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7856 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
