Table 5 Entry 1, 2, and 3 are selected based on D.S. binding energy. Entry 4 is selected based on -CDIEY. Entry 5 is randomly selected based on the middle value range of -CDIEY.
Entry | Hits | Structure | -CDIEY (kcal/mol) | Binding energy (kcal/mol) |
|---|---|---|---|---|
1 | Compound16 |
| 66.01 | − 42.10 |
2 | Compound95 |
| 68.83 | − 24.00 |
3 | Compound785 |
| 71.06 | − 28.04 |
4 | Compound87 |
| 76.90 | − 30.39 |
5 | Compound36 |
| 63.09 | 4.24 |
