Table 2.
Active compounds | Inactive compounds | |||||||||
Bioassay | PubChem Assay ID | TP | FN | Sensitivity | TN | FP | Specificity | Overall accuracy | MCC | Model Complexity (Number of Nodes/Number of Leaves/Number of Features) |
5HT1a agonist | 567 | 362 | 4 | 98.9% | 64,394 | 146 | 99.8% | 99.8% | 0.84 | (321/161/149) |
5HT1a antagonist | 612 | 360 | 56 | 86.5% | 60,909 | 281 | 99.5% | 99.5% | 0.70 | (1135/568/261) |
HIV-1 RT RNase H inhibitor | 565 | 1,128 | 122 | 90.2% | 63,070 | 896 | 98.6% | 98.4% | 0.70 | (3003/1502/412) |
HIV-1 RT RNase H inhibitor | 372 | 640 | 130 | 83.1% | 98,463 | 535 | 99.5% | 99.3% | 0.67 | (2511/1256/370) |
TP = true positives, the number of correctly recognized active compounds;
FN = false negative, the number of active compounds that the model is unable to recognize;
TN = true negative, the number of inactive compounds that successfully recognized by the model;
FP = false positive, the number of inactive compounds that the model is unable to recognize.