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Surflex-Dock is employed to investigate interactions between neuraminidase inhibitors (NIs) and neuraminidase (NA), which illuminate that carboxyl group, amino (guanidino) group, amide group, hydroxy group are crucial. Hydrogen bonds and hydrophobic interactions impact on activities of NIs. There is a strong correlation between binding affinity and pIC 50 , with r=0.813. We have developed...
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