Table 2.
Summary of the partial metrics associated to the thresholds we selected manually from the virtual screens performed using Surflex-dock
| Target | Surflex-dock—manual thresholds | |||||||
|---|---|---|---|---|---|---|---|---|
| Rank threshold | Activity threshold | pTG | pAUC | EF | Score | Actives | Cpds | |
| ACE | – | – | – | – | – | – | – | – |
| ACHE | – | – | – | – | – | – | – | – |
| ADA | 1.24 | 0.211 | 0.293 | 0.128 | 13.34 | 9.78 | 7 | 13 |
| ALR2 | 1.18 | 0.103 | 0.119 | 0.231 | 24.17 | 6.73 | 8 | 13 |
| AMPC | – | – | – | – | – | – | – | – |
| AR | – | – | – | – | – | – | – | – |
| CDK2 | 0.70 | 0.103 | 0.115 | 0.052 | 8.77 | 8.82 | 5 | 17 |
| COMT | 0.63 | 0.136 | 0.206 | 0.182 | 21.77 | 7.29 | 2 | 4 |
| COX-1 | – | – | – | – | – | – | – | – |
| COX-2 | 0.98 | 0.160 | 0.165 | 0.017 | 3.79 | 8.24 | 16 | 136 |
| DHFR | 1.80 | 0.251 | 0.389 | 0.207 | 13.73 | 9.36 | 102 | 159 |
| EGFR | – | – | – | – | – | – | – | – |
| ER ago | 0.95 | 0.114 | 0.131 | 0.032 | 4.54 | 8.07 | 3 | 26 |
| ER antago | 1.28 | 0.185 | 0.315 | 0.071 | 15.25 | 10.07 | 8 | 20 |
| FGFR1 | – | – | – | – | – | – | – | – |
| FXA | 1.94 | 0.181 | 0.314 | 0.126 | 11.53 | 10.04 | 34 | 119 |
| GART | 2.94 | 0.249 | 0.345 | 0.062 | 4.92 | 12.47 | 6 | 28 |
| GPB | – | – | – | – | – | – | – | – |
| GR | – | – | – | – | – | – | – | – |
| HIVPR | 1.95 | 0.190 | 0.313 | 0.227 | 14.52 | 9.80 | 18 | 42 |
| HIVRT | – | – | – | – | – | – | – | – |
| HMGR | 2.05 | 0.173 | 0.471 | 0.449 | 24.35 | 8.91 | 18 | 32 |
| HSP90 | – | – | – | – | – | – | – | – |
| INHA | – | – | – | – | – | – | – | – |
| MR | 0.92 | 0.172 | 0.227 | 0.200 | 31.00 | 7.32 | 5 | 7 |
| NA | 2.91 | 0.180 | 0.320 | 0.339 | 15.84 | 11.37 | 23 | 57 |
| P38 | 0.58 | 0.161 | 0.155 | 0.029 | 6.30 | 8.75 | 17 | 57 |
| PARP | 1.08 | 0.187 | 0.332 | 0.143 | 17.32 | 7.12 | 7 | 16 |
| PDE5 | – | – | – | – | – | – | – | – |
| PNP | 0.55 | 0.258 | 0.303 | 0.100 | 15.51 | 7.65 | 5 | 7 |
| PPAR | 2.71 | 0.221 | 0.441 | 0.395 | 20.18 | 12.83 | 47 | 88 |
| PR | – | – | – | – | – | – | – | – |
| RXR | 3.25 | 0.200 | 0.265 | 0.263 | 10.37 | 10.84 | 7 | 26 |
| SAHH | 0.87 | 0.154 | 0.200 | 0.000 | 0.00 | 10.08 | 0 | 13 |
| SRC | – | – | – | – | – | – | – | – |
| THR | 1.34 | 0.209 | 0.283 | 0.097 | 13.04 | 9.54 | 13 | 35 |
| TK | – | – | – | – | – | – | – | – |
| TRP | 4.03 | 0.193 | 0.414 | 0.442 | 13.98 | 8.80 | 28 | 70 |
| VEGFR2 | – | – | – | – | – | – | – | – |
| Minimum | 0.55 | 0.103 | 0.115 | 0.000 | 0.00 | 6.73 | 0 | 4 |
| Maximum | 4.03 | 0.258 | 0.471 | 0.449 | 31.00 | 12.83 | 102 | 159 |
| Mean | 1.63 | 0.181 | 0.278 | 0.172 | 13.83 | 9.27 | 17 | 45 |
| Median | 1.26 | 0.183 | 0.298 | 0.136 | 13.86 | 9.13 | 8 | 27 |