Table 4 Performance comparison of MACCS and Morgan fingerprints in pharmacological class similarity search
| Â | MACCS | Morgan | |||||
|---|---|---|---|---|---|---|---|
EF10 | AUC | Opt_thr | \({S}_{c}\) | EF10 | AUC | Opt_thr | |
Stimulants | 4.15 \(\pm\) 0.81 | 0.67 \(\pm\) 0.07 | 0.72 \(\pm\) 0.03 | 0.26 | 7.70 \(\pm\) 0.78 | 0.95 \(\pm\) 0.03 | 0.34 \(\pm\) 0.02 |
Cannabinoids | 7.61 \(\pm\) 0.81 | 0.95 \(\pm\) 0.03 | 0.76 \(\pm\) 0.02 | 0.30 | 8.61 \(\pm\) 0.98 | 0.97 \(\pm\) 0.07 | 0.39 \(\pm\) 0.05 |
Serotonergic psychedelics | 7.45 \(\pm\) 0.86 | 0.91 \(\pm\) 0.06 | 0.78 \(\pm\) 0.03 | 0.34 | 8.96 \(\pm\) 0.70 | 0.99 \(\pm\) 0.03 | 0.39 \(\pm\) 0.05 |
D-opioids | 8.23 \(\pm\) 1.00 | 0.98 \(\pm\) 0.02 | 0.77 \(\pm\) 0.03 | 0.43 | 9.26 \(\pm\) 0.76 | 0.99 \(\pm\) 0.01 | 0.44 \(\pm\) 0.09 |
D-benzodiazepines | 7.55 \(\pm\) 2.13 | 0.94 \(\pm\) 0.06 | 0.80 \(\pm\) 0.06 | 0.52 | 10.1 \(\pm\) 1.61 | 0.99 \(\pm\) 0.01 | 0.50 \(\pm\) 0.06 |
Average | 7.00 | 0.89 | Â | Â | 8.92 | 0.98 | Â |