Table 1.
Top 10 candidates of scoring function based on TCM Database@Taiwan screening.
| Name | Dock score | H-bond key residues | H-bond quantity | Predicted activity | ||
|---|---|---|---|---|---|---|
| SVM∗ | MLR∗ | BNT∗ | ||||
| Tetrahydropalmatine | 89.140 | Asp86 and Lys89 | 3 | 6.233 | 6.156 | 6.509 |
| Reserpiline | 88.034 | Asp86 and Lys89 | 2 | 7.148 | 6.044 | 6.995 |
| (+)-Corydaline | 86.231 | Asp86 and Lys89 | 3 | 6.217 | 6.283 | 6.499 |
| Taspine | 85.957 | Asp86 | 1 | 6.194 | 7.855 | 5.810 |
| Thaliglucinone | 83.869 | Asp86 | 1 | 6.294 | 7.780 | 5.678 |
| Hirsuteine | 80.343 | Asp86 and Lys89 | 2 | 6.308 | 5.494 | 6.519 |
| Methoxymecambridine | 79.702 | Asp86 and Lys89 | 3 | 6.591 | 5.498 | 7.428 |
| Evernic acid | 78.944 | Asp86 and Lys89 | 3 | 6.192 | 5.919 | 4.706 |
| Strobilanthin | 77.505 | Glu8 | 2 | 5.686 | 5.095 | 3.338 |
| Roxburghine X | 76.897 | Asp86 and Lys89 | 2 | 6.194 | 9.572 | 7.756 |
| Dinaciclib∗ | 59.051 | Ile10 | 1 | 6.405 | 3.229 | 6.899 |
Dinaciclib: control; SVM: support vector machine; MLR: multiple linear regression; BNT: Bayes Net Toolbox.