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 |
|---|---|---|---|---|---|---|---|---|
| 196 |
|
7781 | NO2 | -10.22 | 0.38 | -9.84 | 13443415.63 | |
| 191 |
|
7781 | NH2 | -9.19 | -0.22 | -9.41 | 6491472.82 | |
| 193 |
|
7781 | OH | -8.34 | 0.13 | -8.21 | 884696.56 | |
| 184 |
|
7782 | OCH3 | -7.05 | -0.63 | -7.68 | 362579.85 | |
| 186 |
|
7782 | NO2 | -7.43 | 0.3 | -7.13 | 144639.54 | |
| 15 |
|
7784 | COOH | -7.08 | 0.08 | -7 | 116891.33 | |
| 266 |
|
7759 | NO2 | -6.36 | 0.25 | -6.11 | 26769.01 | |
| 165 |
|
7751 | COOH | -4.88 | -0.12 | -5 | 4174.29 | |
| 264 |
|
7759 | OCH3 | -4.51 | 0 | -4.51 | 1834.08 | |
| 255 |
|
7758 | COOH | -4.5 | 0.35 | -4.15 | 1016.68 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 7739 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7740 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7741 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7744 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7745 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 7746 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7747 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7750 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7751 |
Low
|
Low
|
Low
|
Low
|
High
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7753 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7754 |
Middle |
Low
|
Middle |
Middle |
Low
|
Middle |
Low
|
High
|
Low
|
Middle |
| 7758 |
Low
|
Low
|
Low
|
Low
|
High
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7759 |
Middle |
Middle |
High
|
Middle |
Middle |
Middle |
Low
|
High
|
High
|
Middle |
| 7760 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7761 |
High
|
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Middle |
| 7762 |
Low
|
Low
|
Middle |
Low
|
High
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7764 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7765 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7767 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7768 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7770 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7772 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7773 |
Middle |
Low
|
Middle |
Middle |
High
|
Low
|
Low
|
Middle |
Low
|
Middle |
| 7777 |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
| 7778 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7779 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7781 |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
High
|
High
|
High
|
High
|
| 7782 |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
High
|
High
|
High
|
High
|
| 7784 |
Low
|
Low
|
Low
|
Low
|
High
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7788 |
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
| 7791 |
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
| 7797 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7799 |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
Heat Map Result Analysis
the redder the higher activity for this compound
