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 |
|---|---|---|---|---|---|---|---|---|
| 35 |
|
7851 | COOH | -3.17 | 0.11 | -3.06 | 164.99 | |
| 125 |
|
7842 | COOH | -2.84 | 0.99 | -1.85 | 21.9 | |
| 61 |
|
7838 | NH2 | -1.09 | -0.46 | -1.55 | 13.26 | |
| 88 |
|
7826 | Br | -0.8 | -0.41 | -1.21 | 7.52 | |
| 90 |
|
7826 | CH3 | -0.31 | -0.77 | -1.08 | 6.01 | |
| 89 |
|
7826 | CF3 | 0.24 | -1.1 | -0.86 | 4.21 | |
| 130 |
|
7842 | CH3 | -0.26 | -0.39 | -0.65 | 2.97 | |
| 68 |
|
7838 | Br | 0.13 | -0.73 | -0.6 | 2.71 | |
| 84 |
|
7826 | OCH3 | -0.06 | -0.53 | -0.59 | 2.67 | |
| 58 |
|
7853 | Br | -0.26 | -0.27 | -0.53 | 2.42 |
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 |
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
Low
|
Middle |
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 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 7840 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7842 |
Low
|
Low
|
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
| 7848 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7850 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7851 |
Middle |
Low
|
Low
|
Low
|
High
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7853 |
Middle |
Middle |
Middle |
Middle |
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
