Table 6.
Results of different binary fingerprints for Rep_dataset calculated from PaDEL software
| Fingerprint | Descriptor numbers | Sensitivity | Specificity | Accuracy | MCC | AUC |
|---|---|---|---|---|---|---|
|
PubChem |
881 |
75.79 |
68.97 |
73.30 |
0.44 |
0.78 |
|
PubChem (0.6) |
247 |
73.06 |
72.18 |
72.74 |
0.44 |
0.80 |
|
MACCS |
166 |
72.47 |
73.97 |
73.02 |
0.45 |
0.80 |
|
MACCS (0.6) |
91 |
73.36 |
72.44 |
73.02 |
0.44 |
0.79 |
|
EState |
79 |
70.92 |
63.59 |
68.24 |
0.34 |
0.72 |
|
EState (0.6) |
33 |
70.77 |
64.10 |
68.34 |
0.34 |
0.72 |
|
SubFP |
307 |
70.63 |
65.64 |
68.81 |
0.35 |
0.73 |
|
SubFP (0.6) |
96 |
66.49 |
68.33 |
67.17 |
0.34 |
0.72 |
| Hybrid-4 (0.6) | 467 | 75.72 | 68.87 | 73.58 | 0.45 | 0.78 |