Table 4 Results of different binary fingerprints for NRep_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 | 65.09 | 62.33 | 63.89 | 0.27 | 0.67 |
PubChem (0.6) | 247 | 62.44 | 63.51 | 62.90 | 0.26 | 0.68 |
MACCS | 166 | 56.63 | 59.20 | 57.75 | 0.16 | 0.60 |
MACCS (0.6) | 36 | 53.07 | 58.99 | 55.64 | 0.12 | 0.57 |
EState | 79 | 61.77 | 55.01 | 58.83 | 0.17 | 0.60 |
EState (0.6) | 33 | 62.69 | 55.11 | 59.39 | 0.18 | 0.61 |
SubFP | 307 | 59.12 | 60.60 | 59.77 | 0.20 | 0.63 |
SubFP (0.6) | 96 | 57.63 | 61.79 | 59.44 | 0.19 | 0.63 |
Hybrid (0.6) | 412 | 65.67 | 62.00 | 64.07 | 0.28 | 0.69 |