Table 2. Docking scores and bioactivity predictions of the TCM candidates and control compound.
Bioactivity Prediction | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
MLR | SVM | |||||||||||
Name | Dock Score | Jain | -PLP1 | -PLP2 | LigScore1_Dreiding | LigScore2_Dreiding | PMF | Predited pIC50 | Score | Predicted pIC50 | Score | Sum of Score |
Guineensine | 61.45 | 5.84 | 109.47 | 111.89 | 3.52 | 5.06 | 114.94 | 7.82 | 1 | 5.45 | 3 | 4 |
Retrofractamide A | 54.01 | 2.68 | 90.1 | 83.56 | 2.91 | 4.61 | 59.82 | 7.89 | 1 | 3.99 | 1 | 2 |
Control* | 51.05 | 0.4 | 89.06 | 92.77 | 1.62 | 4.49 | 62.7 | 7.72 | 1 | 5.65 | 3 | 4 |
*Control: (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one
Scoring criteria for bioactivity prediction: For MLR: 7.0 < pIC50 < 8.0 are assigned a score of “1”. For SVM, 3.0 ≤ pIC50 < 4.0 are assigned a score of “1”, 4.0 ≤ pIC50 < 5.0 are assigned a score of “2”, and 5.0 ≤ pIC50 < 6.0 are assigned a score of “3”.