Table 1. Assessment results for each pharmacophore model.
Model | Hta | Hab | A (%)c | Y (%)d | Ne | CAIf |
---|---|---|---|---|---|---|
Model_01 | 173 | 90 | 90.00 | 52.02 | 1.85 | 1.67 |
Model_02 | 161 | 90 | 90.00 | 55.90 | 1.99 | 1.79 |
Model_03 | 163 | 89 | 89.00 | 54.60 | 1.94 | 1.73 |
Model_04 | 166 | 91 | 91.00 | 54.82 | 1.95 | 1.78 |
Model_05 | 167 | 90 | 90.00 | 53.89 | 1.92 | 1.73 |
Model_06 | 169 | 91 | 91.00 | 53.85 | 1.92 | 1.74 |
Model_07 | 180 | 91 | 91.00 | 50.56 | 1.80 | 1.64 |
Model_08 | 172 | 91 | 91.00 | 52.91 | 1.88 | 1.71 |
Model_09 | 168 | 91 | 91.00 | 54.17 | 1.93 | 1.75 |
Model_10 | 155 | 92 | 92.00 | 59.35 | 2.11 | 1.94 |
aHt is the number of hits.
bHa is the number of active hits.
cA% represents the ability to identify active compounds from the external database (A% = Ha/A, while A is the number of active compounds in the external database).
dY% represents the proportion of active hits in total hits (Y% = Ha/Ht).
eN represents the ability to distinguish active compounds from non-active compounds (N = (Ha/Ht)/(A/D), while D is the number of compounds in the external database).
fCAI was utilized to evaluate the models comprehensively (CAI = N × A%).