Table IV.
Fraction of Training Set Ligands with Rank | Total Number of Active Ligands | |||
---|---|---|---|---|
QSAR Model | Top 1 | Top 2 | Top 3 | |
X-ray, training | 0.76 | 0.88 | 1.00 | 33 |
X-ray, test | 0.79 | 0.86 | 0.93 | 14 |
Pseudo-apo, training | 0.88 | 1.00 | 1.00 | 51 |
Pseudo-apo, test | 1.00 | 1.00 | 1.00 | 19 |