Table 7.
Results of different binary fingerprints for Rep_dataset on selected 15 descriptors calculated from PaDEL software
|
Fingerprint |
MCC-based descriptors |
Frequency based descriptors |
Hybrid (MCC + Frequency) |
||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sen.a | Spec.b | Acc.# | MCC! | AUC!! | Sen.a | Spec.b | Acc.# | MCC! | AUC!! | Sen.a | Spec.b | Acc.# | MCC! | AUC!! | |
|
PubChem |
59.85 |
56.92 |
58.78 |
0.16 |
0.61 |
60.00 |
41.15 |
53.11 |
0.01 |
0.51 |
58.60 |
57.44 |
58.17 |
0.15 |
0.61 |
|
MACCS |
53.95 |
58.85 |
55.74 |
0.12 |
0.58 |
54.39 |
53.72 |
54.15 |
0.08 |
0.54 |
64.35 |
61.15 |
63.19 |
0.25 |
0.66 |
|
EState |
67.31 |
59.74 |
64.54 |
0.26 |
0.66 |
64.13 |
58.59 |
62.11 |
0.22 |
0.64 |
66.86 |
58.85 |
63.93 |
0.25 |
0.65 |
|
SubFP |
64.43 |
64.10 |
64.31 |
0.28 |
0.65 |
59.70 |
44.62 |
54.19 |
0.04 |
0.53 |
66.20 |
63.33 |
65.15 |
0.29 |
0.66 |
| Hybrid-4 | 72.55 | 62.82 | 68.99 | 0.35 | 0.73 | 66.13 | 59.10 | 63.56 | 0.25 | 0.67 | N.A | N.A | N.A | N.A | N.A |
aSen.: Sensitivity, bSpec.:Specificity, #Acc.:Accuracy, !MCC: Matthews correlation coefficient, !!AUC: Area Under Curve.