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 |
|---|---|---|---|---|---|---|---|---|
| 66 |
|
7569 | NO2 | -2.07 | -0.19 | -2.26 | 43.22 | |
| 68 |
|
7569 | Br | -1.02 | -0.62 | -1.64 | 15.3 | |
| 67 |
|
7569 | Cl | -0.82 | -0.73 | -1.55 | 13.34 | |
| 63 |
|
7569 | OH | -1.19 | -0.18 | -1.37 | 9.85 | |
| 58 |
|
7575 | Br | -0.92 | -0.44 | -1.36 | 9.67 | |
| 54 |
|
7575 | OCH3 | -0.46 | -0.58 | -1.04 | 5.7 | |
| 60 |
|
7575 | CH3 | -0.35 | -0.63 | -0.98 | 5.16 | |
| 61 |
|
7569 | NH2 | -0.21 | -0.65 | -0.86 | 4.18 | |
| 28 |
|
7573 | Br | -0.52 | -0.3 | -0.82 | 3.91 | |
| 57 |
|
7575 | Cl | -0.29 | -0.51 | -0.8 | 3.81 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 7550 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7551 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7552 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7555 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7561 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7566 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 7569 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Low
|
Middle |
| 7571 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7573 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
Low
|
Middle |
Low
|
| 7575 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Low
|
Middle |
Middle |
| 7580 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7582 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7589 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
