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. 2013 Jan 30;3:844. doi: 10.1038/srep00844

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”.