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Research Article

Computer-Aided Lead Optimization: Improved Small-Molecule Inhibitor of the Zinc Endopeptidase of Botulinum Neurotoxin Serotype A

  • Jing Tang,

    Affiliation: Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America

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  • Jewn Giew Park,

    Affiliation: Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America

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  • Charles B. Millard,

    Affiliation: Division of Biochemistry, Walter Reed Army Institute of Research, Silver Spring, Maryland, United States of America

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  • James J. Schmidt mail,

    To whom correspondence should be addressed. E-mail: james.schmidt@det.amedd.army.mil (JS); pang@mayo.edu (Y-PP)

    Affiliation: Department of Cell Biology and Biochemistry, United States Army Medical Research Institute of Infectious Diseases, Frederick, Maryland, United States of America

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  • Yuan-Ping Pang mail

    To whom correspondence should be addressed. E-mail: james.schmidt@det.amedd.army.mil (JS); pang@mayo.edu (Y-PP)

    Affiliation: Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America

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  • Published: August 22, 2007
  • DOI: 10.1371/journal.pone.0000761

About the Authors

Jing Tang, Jewn Giew Park, Yuan-Ping Pang
Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America
Charles B. Millard
Division of Biochemistry, Walter Reed Army Institute of Research, Silver Spring, Maryland, United States of America
James J. Schmidt
Department of Cell Biology and Biochemistry, United States Army Medical Research Institute of Infectious Diseases, Frederick, Maryland, United States of America

Corresponding Authors

Competing Interests

TJ, JGP, CBM, JJS and YPP have filed a PCT application for the inhibitors described in this paper.

Author Contributions

Conceived and designed the experiments: YP JT JP CM JS. Performed the experiments: YP JT JP JS. Analyzed the data: YP JT JP CM JS. Wrote the paper: YP JT JP CM JS.