Table 5.
Results of different binary fingerprints for NRep_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 |
59.37 |
58.45 |
58.97 |
0.18 |
0.67 |
60.03 |
41.01 |
51.76 |
0.01 |
0.51 |
59.62 |
58.45 |
59.11 |
0.18 |
0.62 |
|
MACCS |
59.95 |
50.91 |
56.02 |
0.11 |
0.56 |
56.80 |
52.85 |
55.08 |
0.10 |
0.57 |
61.86 |
53.39 |
58.17 |
0.15 |
0.59 |
|
EState |
56.97 |
55.76 |
56.44 |
0.13 |
0.59 |
55.80 |
54.47 |
55.22 |
0.10 |
0.58 |
59.54 |
53.07 |
56.72 |
0.13 |
0.59 |
|
SubFP |
51.99 |
59.96 |
55.46 |
0.12 |
0.59 |
59.54 |
41.55 |
51.71 |
0.01 |
0.51 |
52.99 |
57.37 |
54.89 |
0.10 |
0.57 |
| Hybrid-4 | 59.45 | 62.65 | 60.84 | 0.22 | 0.65 | 61.28 | 57.05 | 59.44 | 0.18 | 0.60 | N.A | N.A | N.A | N.A | N.A |
aSen.: Sensitivity, bSpec.:Specificity, #Acc.:Accuracy, !MCC: Matthews correlation coefficient, !!AUC: Area Under Curve.