Table 1.
Structure, NP class, Coconut ID, XP score, and MM-GBSA of the top 10 hits.
| Hit No. * | Structure | NP Class | Coconut Id | XP Score | MM-BBSA DG Bind ** |
|---|---|---|---|---|---|
| 1 |
|
Alkaloid | CNP0091415.1 | −9.628 | −40.12 |
| 2 |
|
β-lactams | CNP0549010.1 | −9.525 | −38.18 |
| 3 |
|
Macrolides | CNP0086660.2 | −9.194 | −39.22 |
| 4 |
|
Polyketides | CNP0314849.0 | −8.384 | −40.01 |
| 5 |
|
NA | CNP0039190.2 | −8.23 | −48.15 |
| 6 |
|
Sesquiterpenoids | CNP0261672.2 | −8.121 | −46.68 |
| 7 |
|
Steroids | CNP0336856.1 | −7.958 | −32.37 |
| 8 |
|
Alkaloids | CNP0380974.1 | −7.921 | −50.75 |
| 9 |
|
Sesquiterpenoids | CNP0565205.1 | −7.698 | −46.76 |
| 10 |
|
Alkaloids | CNP0306101.2 | −7.57 | −46.42 |
* Hits are arranged according to their XP score. ** Calculated in kJ/mol.