Job detail
Selected Ligand: GDP
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 101 |
|
2838 | NH2 | -2.89 | -0.99 | -3.88 | 644.9 | |
| 9 |
|
2825 | CF3 | -0.51 | -0.52 | -1.03 | 5.57 | |
| 76 |
|
2815 | NO2 | -1.18 | 0.32 | -0.86 | 4.2 | |
| 10 |
|
2825 | CH3 | -0.36 | -0.33 | -0.69 | 3.18 | |
| 8 |
|
2825 | Br | -0.51 | -0.16 | -0.67 | 3.08 | |
| 79 |
|
2815 | CF3 | 0.02 | -0.69 | -0.67 | 3.06 | |
| 6 |
|
2825 | NO2 | -0.87 | 0.23 | -0.64 | 2.9 | |
| 108 |
|
2838 | Br | -0.34 | -0.21 | -0.55 | 2.49 | |
| 111 |
|
2835 | NH2 | -0.25 | -0.24 | -0.49 | 2.25 | |
| 7 |
|
2825 | Cl | -0.24 | -0.19 | -0.43 | 2.06 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 2811 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 2814 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 2815 |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Middle |
| 2821 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 2825 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
| 2828 |
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 2829 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 2832 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 2833 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 2835 |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Middle |
Middle |
Low
|
Middle |
| 2837 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 2838 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
High
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
