Table 6 Results of different binary fingerprints for Rep_dataset calculated from PaDEL software
From: Designing of inhibitors against drug tolerant Mycobacterium tuberculosis (H37Rv)
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 |