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Balancing target flexibility and target denaturation in computational fragment-based inhibitor discovery

Academic Article
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Overview

authors

  • Foster, T. J.
  • MacKerell Jr., A. D.
  • Guvench, Olgun

publication date

  • September 2012

journal

  • Journal of Computational Chemistry  Journal

subject areas

  • Binding Sites
  • Crystallography, X-Ray
  • Drug Discovery
  • Interleukin-2
  • Ligands
  • Models, Molecular
  • Molecular Dynamics Simulation
  • Protein Denaturation
  • Software
  • Structure-Activity Relationship
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Research

keywords

  • computer-aided drug design
  • immunosuppression
  • interleukin-2
  • lead optimization
  • molecular dynamics simulations
  • protein-protein interactions
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Identity

PubMed Central ID

  • PMC3438888

International Standard Serial Number (ISSN)

  • 0192-8651

Digital Object Identifier (DOI)

  • 10.1002/jcc.23026

PubMed ID

  • 22641475
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Additional Document Info

start page

  • 1880

end page

  • 1891

volume

  • 33

issue

  • 23

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