Descriptors | Pair-split | Compound-split | |||||||
---|---|---|---|---|---|---|---|---|---|
ACC | SE | SP | AUC | ACC | SE | SP | AUC | ||
Integrated | ECFP4-ProA | 83.96 ± 0.12 | 85.74 ± 0.11 | 82.00 ± 0.17 | 92.67 | 83.58 ± 0.06 | 85.35 ± 0.09 | 81.65 ± 0.09 | 92.33 |
ECFP4-ProB | 83.99 ± 0.16 | 85.87 ± 0.12 | 81.91 ± 0.22 | 92.68 | 83.55 ± 0.05 | 85.41 ± 0.08 | 81.51 ± 0.06 | 92.33 | |
Mol2D-ProA | 82.11 ± 0.09 | 84.68 ± 0.10 | 79.29 ± 0.11 | 92.04 | 81.47 ± 0.05 | 83.95 ± 0.08 | 78.69 ± 0.03 | 91.46 | |
Mol2D-ProB | 82.17 ± 0.13 | 84.85 ± 0.10 | 79.23 ± 0.18 | 92.02 | 81.59 ± 0.07 | 84.17 ± 0.07 | 78.75 ± 0.11 | 91.35 | |
MACCS-ProA | 82.89 ± 0.25 | 85.00 ± 0.21 | 80.53 ± 0.34 | 90.86 | 82.24 ± 0.05 | 84.23 ± 0.08 | 80.04 ± 0.08 | 90.19 | |
MACCS-ProB | 82.83 ± 0.27 | 85.02 ± 0.20 | 80.40 ± 0.33 | 90.93 | 82.09 ± 0.07 | 84.16 ± 0.11 | 79.81 ± 0.09 | 90.34 | |
Separated | ECFP4 | 74.99 ± 0.03 | 76.21 ± 0.04 | 73.66 ± 0.09 | 85.08 | 75.28 ± 0.09 | 77.53 ± 0.12 | 72.76 ± 0.18 | 84.65 |
Mol2D | 74.09 ± 0.06 | 76.73 ± 0.07 | 71.17 ± 0.07 | 83.18 | 73.61 ± 0.07 | 76.99 ± 0.13 | 69.85 ± 0.16 | 82.33 | |
MACCS | 72.83 ± 0.07 | 75.30 ± 0.09 | 70.12 ± 0.08 | 82.88 | 72.94 ± 0.08 | 76.45 ± 0.08 | 69.03 ± 0.18 | 83.30 | |
ProA | 66.20 ± 0.01 | 72.51 ± 0.09 | 59.22 ± 0.13 | 72.57 | 66.21 ± 0.03 | 72.41 ± 0.20 | 59.34 ± 0.22 | 72.53 | |
ProB | 66.21 ± 0.03 | 72.53 ± 0.08 | 59.20 ± 0.13 | 72.57 | 66.21 ± 0.03 | 72.44 ± 0.12 | 59.34 ± 0.15 | 72.53 |