Job detail
Selected Ligand: LIG
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 41 |
|
6111 | NO2 | -4.27 | 0.08 | -4.19 | 1090.95 | |
| 71 |
|
6115 | NO2 | -3.77 | 0.74 | -3.03 | 156.96 | |
| 49 |
|
6111 | Br | -2.41 | -0.55 | -2.96 | 138.91 | |
| 19 |
|
6086 | Br | -2.52 | -0.16 | -2.68 | 86.76 | |
| 45 |
|
6111 | OCH3 | -1.73 | -0.62 | -2.35 | 50.68 | |
| 79 |
|
6115 | Br | -1.85 | -0.5 | -2.35 | 50.61 | |
| 42 |
|
6111 | CF3 | -1.19 | -1 | -2.19 | 38.51 | |
| 72 |
|
6115 | CF3 | -1.24 | -0.75 | -1.99 | 27.67 | |
| 16 |
|
6086 | Cl | -1.44 | -0.27 | -1.71 | 17.2 | |
| 169 |
|
6097 | Br | -1.64 | -0.04 | -1.68 | 16.6 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 6075 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6076 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6077 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6080 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6086 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6087 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6088 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6091 |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 6093 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6095 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6097 |
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
| 6100 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6101 |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6109 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Low
|
| 6111 |
High
|
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
High
|
Middle |
Middle |
| 6113 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6115 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
High
|
Middle |
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
