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Comput Biol Chem. 2010 Apr;34(2):97-105. doi: 10.1016/j.compbiolchem.2010.03.005. Epub 2010 Apr 3.

Potential drug-like inhibitors of Group 1 influenza neuraminidase identified through computer-aided drug design.

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Biomedical Sciences Program, University of California San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0365, United States.


Pandemic (H1N1) influenza poses an imminent threat. Nations have stockpiled inhibitors of the influenza protein neuraminidase in hopes of protecting their citizens, but drug-resistant strains have already emerged, and novel therapeutics are urgently needed. In the current work, the computer program AutoGrow is used to generate novel predicted neuraminidase inhibitors. Given the great flexibility of the neuraminidase active site, protein dynamics are also incorporated into the computer-aided drug-design process. Several potential inhibitors are identified that are predicted to bind to neuraminidase better than currently approved drugs.

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