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 |
|---|---|---|---|---|---|---|---|---|
| 9 |
|
3567 | Br | -4.46 | -0.41 | -4.87 | 3365.06 | |
| 1 |
|
3567 | NO2 | -4.44 | 0.08 | -4.36 | 1443.75 | |
| 7 |
|
3567 | CH3 | -2.86 | -0.61 | -3.47 | 323.63 | |
| 6 |
|
3567 | Cl | -3.06 | -0.39 | -3.45 | 313.53 | |
| 2 |
|
3567 | CF3 | -1.83 | -1.17 | -3 | 149.61 | |
| 5 |
|
3567 | OCH3 | -1.97 | -0.93 | -2.9 | 125.83 | |
| 39 |
|
3557 | Br | -2.99 | 0.16 | -2.83 | 112.16 | |
| 37 |
|
3557 | CH3 | -2.1 | -0.37 | -2.47 | 61.17 | |
| 8 |
|
3567 | NH2 | -2.68 | 0.28 | -2.4 | 54.27 | |
| 81 |
|
3584 | NO2 | -2.43 | 0.16 | -2.27 | 43.69 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 3547 |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 3550 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 3551 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 3552 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
| 3555 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 3557 |
High
|
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Middle |
| 3567 |
High
|
High
|
High
|
High
|
Low
|
Low
|
Middle |
High
|
High
|
Low
|
| 3572 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 3574 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Low
|
Middle |
Middle |
Low
|
| 3575 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
| 3577 |
Middle |
Middle |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
| 3578 |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 3582 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 3584 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 3586 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
