Table 3. Performance summary of QSAR models assessed using additional statistical metrics.
Descriptor class | N | Training set | 10-fold CV set | External set | iR2 | iQ2 | |||
---|---|---|---|---|---|---|---|---|---|
CDK | 960 | 0.82 ± 0.02 | 0.07 ± 0.01 | 0.62 ± 0.09 | 0.20 ± 0.06 | 0.64 ± 0.05 | 0.19 ± 0.03 | 0.0003 | −0.0003 |
CDK extended | 948 | 0.83 ± 0.01 | 0.07 ± 0.01 | 0.62 ± 0.08 | 0.20 ± 0.05 | 0.65 ± 0.05 | 0.18 ± 0.03 | 0.0006 | −0.0005 |
CDK graph only | 198 | 0.70 ± 0.02 | 0.14 ± 0.01 | 0.51 ± 0.07 | 0.27 ± 0.05 | 0.53 ± 0.05 | 0.26 ± 0.03 | 0.0007 | −0.0006 |
E-State | 21 | 0.35 ± 0.03 | 0.38 ± 0.02 | 0.27 ± 0.07 | 0.40 ± 0.04 | 0.28 ± 0.05 | 0.41 ± 0.03 | 0.0011 | −0.0009 |
MACCS | 77 | 0.73 ± 0.01 | 0.12 ± 0.01 | 0.57 ± 0.09 | 0.23 ± 0.05 | 0.58 ± 0.05 | 0.23 ± 0.03 | 0.0005 | −0.0004 |
PubChem | 103 | 0.74 ± 0.02 | 0.12 ± 0.01 | 0.57 ± 0.07 | 0.23 ± 0.04 | 0.59 ± 0.05 | 0.22 ± 0.03 | 0.0006 | −0.0005 |
Substructure | 30 | 0.50 ± 0.02 | 0.28 ± 0.01 | 0.39 ± 0.07 | 0.34 ± 0.05 | 0.41 ± 0.05 | 0.33 ± 0.03 | 0.0033 | –0.0027 |
Substructure count | 26 | 0.77 ± 0.01 | 0.10 ± 0.01 | 0.60 ± 0.08 | 0.22 ± 0.05 | 0.61 ± 0.06 | 0.21 ± 0.04 | 0.0015 | −0.0013 |
Klekota–Roth | 111 | 0.71 ± 0.02 | 0.14 ± 0.01 | 0.54 ± 0.08 | 0.25 ± 0.05 | 0.56 ± 0.06 | 0.24 ± 0.03 | 0.0006 | –0.0004 |
Klekota–Roth count | 72 | 0.76 ± 0.02 | 0.11 ± 0.01 | 0.60 ± 0.08 | 0.22 ± 0.05 | 0.61 ± 0.07 | 0.21 ± 0.04 | 0.0006 | −0.0005 |
2D atom pairs | 42 | 0.49 ± 0.03 | 0.28 ± 0.02 | 0.35 ± 0.08 | 0.36 ± 0.04 | 0.35 ± 0.06 | 0.36 ± 0.03 | 0.0010 | –0.0008 |
2D atom pairs count | 38 | 0.75 ± 0.01 | 0.10 ± 0.01 | 0.52 ± 0.05 | 0.26 ± 0.05 | 0.54 ± 0.06 | 0.25 ± 0.04 | 0.0006 | −0.0005 |