Table 3 Top ranked fluency hits from both models for binding to TMPRSS2
Name | Target | pBind_a_rank | pBind_a | pBind_b_rank | pBind_b |
|---|---|---|---|---|---|
Ombitasvir | HCV Protease | 1 | 8.06705761 | 22 | 8.22662449 |
Elbasvir | HCV Protease | 2 | 7.96500254 | 682 | 6.57036352 |
Capecitabine | DNA/RNA Synthesis | 3 | 7.60813904 | 322 | 7.22963095 |
Daclatasvir Digydrochloride | HCV Protease | 4 | 7.49980402 | 86 | 7.91011429 |
Cefotiam Hexetil Hydrochloride | Others | 5 | 7.47669792 | 2 | 8.66041851 |
Benzathine penicilline | Anti-infection | 6 | 7.45924807 | 356 | 7.16500759 |
Betrixaban | factor Xa(fXa) | 7 | 7.42845345 | 297 | 7.29581976 |
ag-120-lvosidenib | Dehydrogenase | 8 | 7.36058712 | 91 | 7.89741182 |
Bictegravir | Integrase | 9 | 7.32781744 | 3 | 8.52594948 |
Bivalrudin Trifluoroacetate | Thrombin | 10 | 7.28658724 | 123 | 7.78075266 |
Apixaban | Factor Xa | 11 | 7.27066994 | 34 | 8.15546131 |
Daclatasvir | HCV Protease | 12 | 7.18292522 | 85 | 7.9114399 |
Atazanavir sulfate | HIV Protease | 13 | 7.11152267 | 16 | 8.25314713 |
Edoxaban | Factor Xa | 14 | 7.09891272 | 237 | 7.46054792 |
Betrixaban maleate | factor Xa?(fXa) | 15 | 6.96175146 | 154 | 7.69741154 |
Nafamostat mesylate | Proteasome | 16 | 6.9585948 | 166 | 7.64408255 |
Cilengitide trifluoroacetate | Integrin | 17 | 6.95002556 | 696 | 6.55277014 |
Ledipasvir | HCV Protease | 18 | 6.82781458 | 48 | 8.08298016 |
ARN-509 | Adrenergic Receptor | 19 | 6.76154852 | 76 | 7.95671558 |
Teicoplanin | Anti-infection | 20 | 6.75152779 | 480 | 6.89225483 |
Vorapaxar | Protease-activated Receptor | 21 | 6.67341661 | 152 | 7.69834948 |
BIBR-1048 | Thrombin | 22 | 6.66217518 | 87 | 7.9091177 |
Camostat Mesilate | HCV Protease | 23 | 6.65575886 | 75 | 7.96003532 |
Sulbutiamine | Others | 24 | 6.6378665 | 79 | 7.95064497 |
Desmopressin Acetate | V2 receptors | 25 | 6.61611748 | 319 | 7.23214531 |