Job detail
Selected Ligand: SAG
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 8 |
|
16023 | Br | -4.93 | -0.13 | -5.06 | 4592.59 | |
| 7 |
|
16023 | Cl | -3.54 | -0.14 | -3.68 | 461.46 | |
| 146 |
|
16014 | NO2 | -3.43 | 0.82 | -2.61 | 77.84 | |
| 150 |
|
16014 | CH3 | -2.89 | 0.42 | -2.46 | 60.97 | |
| 141 |
|
16014 | NH2 | -1.82 | -0.04 | -1.86 | 22.05 | |
| 10 |
|
16023 | CH3 | -1.16 | -0.29 | -1.45 | 11.23 | |
| 6 |
|
16023 | NO2 | -1.85 | 0.53 | -1.32 | 9.02 | |
| 149 |
|
16014 | CF3 | -1.02 | 0.2 | -0.82 | 3.9 | |
| 123 |
|
16019 | OH | -0.98 | 0.34 | -0.64 | 2.91 | |
| 2 |
|
16023 | F | -0.26 | -0.01 | -0.27 | 1.56 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 16013 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16014 |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 16017 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16018 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16019 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
| 16020 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16023 |
High
|
Low
|
Middle |
High
|
Low
|
Middle |
Low
|
Middle |
Low
|
Low
|
| 16027 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16028 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16030 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16032 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16036 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16037 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16040 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16044 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16046 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 16048 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
