Table 4 Summary of the partial metrics associated to the thresholds we selected manually from the virtual screens performed using Autodock Vina
Target | Autodock Vina—manual thresholds | |||||||
|---|---|---|---|---|---|---|---|---|
Rank threshold | Activity threshold | pTG | pAUC | EF | Score | Actives | Cpds | |
ACE | – | – | – | – | – | – | – | – |
ACHE | – | – | – | – | – | – | – | – |
ADA | – | – | – | – | – | – | – | – |
ALR2 | 0.98 | 0.117 | 0.114 | 0.019 | 3.57 | −10.10 | 1 | 11 |
AMPC | – | – | – | – | – | – | – | – |
AR | 1.06 | 0.141 | 0.214 | 0.113 | 13.92 | −9.90 | 12 | 32 |
CDK2 | 0.79 | 0.124 | 0.103 | 0.054 | 13.25 | −10.30 | 8 | 18 |
COMT | – | – | – | – | – | – | – | – |
COX-1 | 0.64 | 0.165 | 0.225 | 0.000 | 16.05 | −9.00 | 3 | 7 |
COX-2 | 1.74 | 0.224 | 0.345 | 0.201 | 19.53 | −10.20 | 145 | 239 |
DHFR | 1.29 | 0.218 | 0.250 | 0.051 | 6.57 | −9.90 | 35 | 114 |
EGFR | – | – | – | – | – | – | – | – |
ER ago | 1.82 | 0.191 | 0.328 | 0.175 | 18.47 | −9.50 | 23 | 49 |
ER antago | – | – | – | – | – | – | – | – |
FGFR1 | – | – | – | – | – | – | – | – |
FXA | – | – | – | – | – | – | – | – |
GART | – | – | – | – | – | – | – | – |
GPB | 0.59 | 0.139 | 0.164 | 0.007 | 3.01 | −9.20 | 1 | 14 |
GR | – | – | – | – | – | – | – | – |
HIVPR | 0.95 | 0.159 | 0.192 | 0.012 | 1.61 | −10.70 | 1 | 21 |
HIVRT | – | – | – | – | – | – | – | – |
HMGR | – | – | – | – | – | – | – | – |
HSP90 | – | – | – | – | – | – | – | – |
INHA | 0.63 | 0.093 | 0.136 | 0.138 | 23.03 | −11.10 | 13 | 22 |
MR | 2.15 | 0.210 | 0.336 | 0.250 | 20.25 | −10.30 | 7 | 15 |
NA | – | – | – | – | – | – | – | – |
P38 | – | – | – | – | – | – | – | – |
PARP | 0.79 | 0.130 | 0.160 | 0.048 | 9.90 | −10.30 | 3 | 12 |
PDE5 | – | – | – | – | – | – | – | – |
PNP | – | – | – | – | – | – | – | – |
PPAR | 2.80 | 0.148 | 0.258 | 0.267 | 14.53 | −12.10 | 35 | 91 |
PR | – | – | – | – | – | – | – | – |
RXR | 3.38 | 0.150 | 0.488 | 0.500 | 21.39 | −10.60 | 15 | 27 |
SAHH | 0.65 | 0.146 | 0.181 | 0.030 | 8.36 | −9.00 | 2 | 10 |
SRC | 0.39 | 0.149 | 0.154 | 0.005 | 4.70 | −9.60 | 3 | 26 |
THR | 0.59 | 0.164 | 0.187 | 0.056 | 13.17 | −10.40 | 6 | 16 |
TK | – | – | – | – | – | – | – | – |
TRP | – | – | – | – | – | – | – | – |
VEGFR2 | – | – | – | – | – | – | – | – |
Minimum | 0.39 | 0.093 | 0.103 | 0.000 | 1.61 | −12.10 | 1 | 7 |
Maximum | 3.38 | 0.224 | 0.488 | 0.500 | 23.03 | −9.00 | 145 | 239 |
Mean | 1.25 | 0.157 | 0.226 | 0.113 | 12.43 | −10.13 | 18 | 43 |
Median | 0.95 | 0.149 | 0.192 | 0.054 | 13.25 | −10.20 | 7 | 21 |