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Selected drug molecules obtained from virtual screening of 3CLpro against the in-house library of anti-viral drugs.
| S/No | Drug Bank ID | EBE (kcal/mol) | EIC (M) | Molecular formula | Chemical scheme |
|---|---|---|---|---|---|
| 1 | Paritaprevir (DB09297) | −9.8 | 65.52 nM | C40H43N7O7S |  |
| 2 | Raltegravir (DB06817) | −7.8 | 1.916 µM | C20H21FN6O5 |  |
EBE: Estimated Binding Free Energy; EIC: Estimated Inhibition Constant.
