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Table 4 The detailed predictive ability of chosen QSAR models using RF

From: Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes

 

Des

SE

SP

F

ACC

AUC

1A2_Sub

2D

0.72 ± 0.067

0.73 ± 0.072

0.72 ± 0.051

0.72 ± 0.047

0.78 ± 0.045

2C9_Sub

2D

0.75 ± 0.060

0.77 ± 0.063

0.75 ± 0.037

0.76 ± 0.035

0.84 ± 0.038

2C19_Sub

2D

0.76 ± 0.063

0.79 ± 0.067

0.77 ± 0.043

0.77 ± 0.040

0.85 ± 0.038

2D6_Sub

2D

0.76 ± 0.046

0.82 ± 0.044

0.79 ± 0.033

0.79 ± 0.032

0.86 ± 0.029

3A4_Sub

2D

0.75 ± 0.038

0.79 ± 0.035

0.76 ± 0.026

0.77 ± 0.024

0.85 ± 0.020

1A2_In

2D

0.82 ± 0.010

0.87 ± 0.009

0.84 ± 0.007

0.85 ± 0.006

0.93 ± 0.005

2C9_In

2D

0.71 ± 0.017

0.90 ± 0.008

0.74 ± 0.011

0.83 ± 0.007

0.90 ± 0.005

2C9_In_B*

2D

0.83 ± 0.014

0.81 ± 0.013

0.82 ± 0.010

0.82 ± 0.008

0.89 ± 0.007

2C19_In

2D

0.81 ± 0.010

0.84 ± 0.008

0.81 ± 0.007

0.83 ± 0.006

0.89 ± 0.005

2D6_In

2D

0.46 ± 0.016

0.97 ± 0.017

0.59 ± 0.015

0.87 ± 0.011

0.87 ± 0.009

2D6_In_B*

2D

0.74 ± 0.018

0.83 ± 0.018

0.77 ± 0.014

0.79 ± 0.012

0.87 ± 0.011

3A4_In

MACCS

0.73 ± 0.015

0.86 ± 0.009

0.76 ± 0.010

0.81 ± 0.008

0.89 ± 0.006

  1. B* refers to the balanced model using the random sampling method