Secondary Target Identification for Neuraminidase Inhibitor Drugs

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Secondary Target Identification for Neuraminidase
Inhibitor Drugs

• Michael Wang
• PRIME
• July 4, 2008
• Computer Network Information Center
• Beijing, China

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Project Specific Aims

• To evaluate strategies for identifying
  off-targets of neuraminidase inhibitor drugs by
  using TarFisDock and SMAP (SOIPPA).
• To characterize neuraminidase selectivity in
  viral subtypes, in particular in potentially
  pandemic influenza strains by using Autodock to
  reestablish parameters.
• To take into account polymorphism in the human
  population and to observe potential inhibitory
  activities of neuraminidase virtual screening
  hits against human neuraminidases

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Work in Progress

• Becoming more familiar with Autodock through the
  tutorial provided by Scripps.
• Gaining a better understanding of TarFisDock and
  how it works.
• Had trouble with running SMAP, but almost done
  with setting up the environment needed to run the
  program for secondary target identification

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Work to be completed

• To finally run SMAP, and to identify proteins
  that contain similar active sites as
  neuraminidase by using the incorporated SOIPPA
  algorithm.
• To begin reverse docking process through
  TarFisDock

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Beijing