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 |
|---|---|---|---|---|---|---|---|---|
| 141 |
|
6113 | Br | -2.66 | -0.46 | -3.12 | 181.2 | |
| 98 |
|
6097 | NO2 | -3.89 | 0.92 | -2.97 | 142.11 | |
| 12 |
|
6111 | CF3 | -1.75 | -0.95 | -2.7 | 90.5 | |
| 91 |
|
6097 | Br | -3.1 | 0.43 | -2.67 | 86.39 | |
| 158 |
|
6095 | NO2 | -4.65 | 2.37 | -2.28 | 44.67 | |
| 18 |
|
6111 | NO2 | -2.68 | 0.48 | -2.2 | 39 | |
| 11 |
|
6111 | Br | -1.93 | -0.2 | -2.13 | 35.1 | |
| 144 |
|
6113 | Cl | -1.53 | -0.6 | -2.13 | 34.88 | |
| 28 |
|
6115 | NO2 | -2.52 | 0.42 | -2.1 | 33.15 | |
| 8 |
|
6109 | NO2 | -2.13 | 0.06 | -2.07 | 31.4 |
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 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6076 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6077 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6080 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6086 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6087 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6088 |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6091 |
Low
|
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
|
Middle |
Middle |
Middle |
Low
|
| 6097 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
High
|
Low
|
Low
|
| 6100 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6101 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6109 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Low
|
| 6111 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Middle |
Middle |
| 6113 |
High
|
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Low
|
| 6115 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
