Table 3 Summary of the partial metrics associated to the thresholds we selected manually from the virtual screens performed using ICM
Target | ICM—manual thresholds | |||||||
|---|---|---|---|---|---|---|---|---|
Rank threshold | Activity threshold | pTG | pAUC | EF | Score | Actives | Cpds | |
ACE | 0.49 | 0.14 | 0.166 | 0.136 | 26.37 | −31.64 | 7 | 10 |
ACHE | – | – | – | – | – | – | – | – |
ADA | – | – | – | – | – | – | – | – |
ALR2 | 0.49 | 0.11 | 0.118 | 0.038 | 6.54 | −31.46 | 1 | 6 |
AMPC | – | – | – | – | – | – | – | – |
AR | – | – | – | – | – | – | – | – |
CDK2 | 1.30 | 0.18 | 0.231 | 0.059 | 10.28 | −29.72 | 10 | 29 |
COMT | – | – | – | – | – | – | – | – |
COX-1 | 0.53 | 0.14 | 0.165 | 0.050 | 12.48 | –29.72 | 2 | 6 |
COX-2 | – | – | – | – | – | – | – | – |
DHFR | 0.38 | 0.16 | 0.148 | 0.018 | 5.04 | −30.36 | 8 | 34 |
EGFR | 0.93 | 0.16 | 0.179 | 0.101 | 18.79 | −33.60 | 84 | 155 |
ER ago | 1.63 | 0.20 | 0.252 | 0.197 | 19.68 | −31.57 | 22 | 44 |
ER antago | 1.01 | 0.10 | 0.157 | 0.062 | 14.30 | −34.06 | 6 | 16 |
FGFR1 | – | – | – | – | – | – | – | – |
FXA | 0.59 | 0.12 | 0.140 | 0.067 | 14.57 | −33.80 | 13 | 36 |
GART | 2.50 | 0.25 | 0.293 | 0.142 | 11.49 | −52.17 | 12 | 24 |
GPB | 0.50 | 0.19 | 0.240 | 0.010 | 7.03 | −35.50 | 2 | 12 |
GR | – | – | – | – | – | – | – | – |
HIVPR | – | – | – | – | – | – | – | – |
HIVRT | – | – | – | – | – | – | – | – |
HMGR | 0.99 | 0.14 | 0.454 | 0.257 | 29.76 | −26.21 | 11 | 16 |
HSP90 | – | – | – | – | – | – | – | – |
INHA | – | – | – | – | – | – | – | – |
MR | 1.54 | 0.12 | 0.185 | 0.400 | 23.67 | −29.12 | 6 | 11 |
NA | 4.11 | 0.15 | 0.385 | 0.580 | 18.15 | −22.69 | 37 | 80 |
P38 | – | – | – | – | – | – | – | – |
PARP | 1.44 | 0.14 | 0.162 | 0.015 | 3.77 | −36.20 | 2 | 21 |
PDE5 | 1.98 | 0.20 | 0.232 | 0.151 | 10.06 | −28.00 | 18 | 42 |
PNP | – | – | – | – | – | – | – | – |
PPAR | 1.53 | 0.16 | 0.237 | 0.146 | 15.87 | −42.49 | 21 | 50 |
PR | – | – | – | – | – | – | – | – |
RXR | – | – | – | – | – | – | – | – |
SAHH | – | – | – | – | – | – | – | – |
SRC | 0.83 | 0.17 | 0.220 | 0.082 | 14.82 | −35.14 | 20 | 55 |
THR | 1.58 | 0.17 | 0.236 | 0.050 | 6.85 | −26.85 | 8 | 41 |
TK | – | – | – | – | – | – | – | – |
TRP | – | – | – | – | – | – | – | – |
VEGFR2 | – | – | – | – | – | – | – | – |
Minimum | 0.38 | 0.10 | 0.118 | 0.010 | 3.77 | −52.17 | 1 | 6 |
Maximum | 4.11 | 0.25 | 0.454 | 0.580 | 29.76 | −22.69 | 84 | 155 |
Mean | 1.28 | 0.16 | 0.221 | 0.135 | 14.19 | −32.65 | 15 | 36 |
Median | 1.01 | 0.16 | 0.220 | 0.082 | 14.30 | −31.57 | 10 | 29 |