Table 3 Dependency on the χ cutoff value using models generated from datasets with 250 actives (n) on 10,000 compounds in total (N)
Metric | χ | λ | ||||
|---|---|---|---|---|---|---|
0.5% | 1% | 2.5% | 5% | 10% | ||
PM | 0.52 ± 0.25 | 0.57 ± 0.15 | 0.60 ± 0.08 | 0.60 ± 0.06 | 0.60 ± 0.04 | 1 |
ROCE | 1.60 ± 1.19 | 1.59 ± 0.81 | 1.58 ± 0.51 | 1.55 ± 0.35 | 1.52 ± 0.23 | |
EF | 1.54 ± 1.10 | 1.56 ± 0.76 | 1.55 ± 0.48 | 1.53 ± 0.33 | 1.50 ± 0.22 | |
REF | 3.86 ± 2.75 | 3.89 ± 1.90 | 3.88 ± 1.20 | 7.63 ± 1.65 | 14.97 ± 2.22 | |
CCR | 0.50 ± 0.00 | 0.50 ± 0.00 | 0.51 ± 0.01 | 0.51 ± 0.01 | 0.53 ± 0.01 | |
MCC | 0.01 ± 0.01 | 0.01 ± 0.01 | 0.01 ± 0.01 | 0.02 ± 0.01 | 0.03 ± 0.01 | |
CKC | 0.00 ± 0.01 | 0.01 ± 0.01 | 0.01 ± 0.01 | 0.02 ± 0.01 | 0.02 ± 0.01 | |
SEN | 0.01 ± 0.01 | 0.02 ± 0.01 | 0.04 ± 0.01 | 0.08 ± 0.02 | 0.15 ± 0.02 | |
SPE | 1.00 ± 0.00 | 0.99 ± 0.00 | 0.98 ± 0.00 | 0.95 ± 0.00 | 0.90 ± 0.00 | |
PRE | 0.04 ± 0.03 | 0.04 ± 0.02 | 0.04 ± 0.01 | 0.04 ± 0.01 | 0.04 ± 0.01 | |
ACC | 0.97 ± 0.00 | 0.97 ± 0.00 | 0.95 ± 0.00 | 0.93 ± 0.00 | 0.88 ± 0.00 | |
PM | 0.96 ± 0.01 | 0.96 ± 0.01 | 0.96 ± 0.00 | 0.94 ± 0.00 | 0.91 ± 0.00 | 20 |
ROCE | 28.80 ± 8.24 | 26.73 ± 5.20 | 22.13 ± 2.46 | 16.72 ± 1.11 | 10.49 ± 0.34 | |
EF | 16.67 ± 2.70 | 16.12 ± 1.85 | 14.44 ± 1.03 | 11.99 ± 0.56 | 8.48 ± 0.22 | |
REF | 41.68 ± 6.74 | 40.30 ± 4.62 | 36.09 ± 2.56 | 59.97 ± 2.79 | 84.78 ± 2.18 | |
CCR | 0.54 ± 0.01 | 0.58 ± 0.01 | 0.67 ± 0.01 | 0.78 ± 0.01 | 0.88 ± 0.01 | |
MCC | 0.18 ± 0.03 | 0.24 ± 0.03 | 0.34 ± 0.03 | 0.40 ± 0.02 | 0.40 ± 0.01 | |
CKC | 0.13 ± 0.02 | 0.22 ± 0.03 | 0.34 ± 0.03 | 0.38 ± 0.02 | 0.31 ± 0.01 | |
SEN | 0.08 ± 0.01 | 0.16 ± 0.02 | 0.36 ± 0.03 | 0.60 ± 0.03 | 0.85 ± 0.02 | |
SPE | 1.00 ± 0.00 | 0.99 ± 0.00 | 0.98 ± 0.00 | 0.96 ± 0.00 | 0.92 ± 0.00 | |
PRE | 0.42 ± 0.07 | 0.40 ± 0.05 | 0.36 ± 0.03 | 0.30 ± 0.01 | 0.21 ± 0.01 | |
ACC | 0.97 ± 0.00 | 0.97 ± 0.00 | 0.97 ± 0.00 | 0.96 ± 0.00 | 0.92 ± 0.00 | |