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Journal of Medicinal Chemistry
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Research Article

Further development of hydrogen bond functions for use in determining energetically favorable binding sites on molecules of known structure. 1. Ligand probe groups with the ability to form two hydrogen bonds

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Rebecca C. Wade, Kevin J. Clark, Peter J. Goodford
J. Med. Chem., 1993, 36 (1), pp 140–147
DOI: 10.1021/jm00053a018
Publication Date: January 1993
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Citing Articles

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Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.

This article has been cited by 37 ACS Journal articles (5 most recent appear below).

  • Cover Image

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    Journal of Chemical Information and Modeling2011 51 (10), 2515-2527
    • AADS - An Automated Active Site Identification, Docking, and Scoring Protocol for Protein Targets Based on Physicochemical Descriptors

      Tanya Singh, D. Biswas, and B. Jayaram
      Journal of Chemical Information and Modeling2011 51 (10), 2515-2527

      We report here a robust automated active site detection, docking, and scoring (AADS) protocol for proteins with known structures. The active site finder identifies all cavities in a protein and scores them based on the physicochemical properties of ...

      Abstract | HTMLFull Text HTML | PDFHi-Res PDF | PDFPDF w/ Links
  • Cover Image

    Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site

    Daniel Cappel, Rickard Wahlström, Ruth Brenk, and Christoph A. Sotriffer
    Journal of Chemical Information and Modeling2011 51 (10), 2581-2594
    • Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site

      Daniel Cappel, Rickard Wahlström, Ruth Brenk, and Christoph A. Sotriffer
      Journal of Chemical Information and Modeling2011 51 (10), 2581-2594

      The model binding site of the cytochrome c peroxidase (CCP) W191G mutant is used to investigate the structural and dynamic properties of the water network at the buried cavity using computational methods supported by crystallographic analysis. In ...

      Abstract | HTMLFull Text HTML | PDFHi-Res PDF | PDFPDF w/ Links
  • Cover Image

    Pharmacophore Screening of the Protein Data Bank for Specific Binding Site Chemistry

    Valérie Campagna-Slater, Andrew G. Arrowsmith, Yong Zhao and Matthieu Schapira
    Journal of Chemical Information and Modeling2010 50 (3), 358-367
    • Pharmacophore Screening of the Protein Data Bank for Specific Binding Site Chemistry

      Valérie Campagna-Slater, Andrew G. Arrowsmith, Yong Zhao and Matthieu Schapira
      Journal of Chemical Information and Modeling2010 50 (3), 358-367

      A simple computational approach was developed to screen the Protein Data Bank (PDB) for putative pockets possessing a specific binding site chemistry and geometry. The method employs two commonly used 3D screening technologies, namely identification of ...

      Abstract | HTMLFull Text HTML | PDFHi-Res PDF | PDFPDF w/ Links
  • Cover Image

    Small-Molecule Interferon Inducers. Toward the Comprehension of the Molecular Determinants through Ligand-Based Approaches

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    Journal of Chemical Information and Modeling2009 49 (7), 1777-1786
    • Small-Molecule Interferon Inducers. Toward the Comprehension of the Molecular Determinants through Ligand-Based Approaches

      Ira Musmuca, Silvia Simeoni, Antonia Caroli and Rino Ragno
      Journal of Chemical Information and Modeling2009 49 (7), 1777-1786

      Hepatitis C is becoming an increasingly common cause of mortality especially in the HIV-coinfected group. Due to the efficacy of interferon (IFN) based therapy in the treatment of hepatitis C, various compounds possessing IFN-inducing activity have been ...

      Abstract | HTMLFull Text HTML | PDFHi-Res PDF | PDFPDF w/ Links
  • Cover Image

    Discovery of Highly Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase by Fragment Hopping

    Haitao Ji, Huiying Li, Pavel Martásek, Linda J. Roman, Thomas L. Poulos and Richard B. Silverman
    Journal of Medicinal Chemistry2009 52 (3), 779-797
    • Discovery of Highly Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase by Fragment Hopping

      Haitao Ji, Huiying Li, Pavel Martásek, Linda J. Roman, Thomas L. Poulos and Richard B. Silverman
      Journal of Medicinal Chemistry2009 52 (3), 779-797

      Selective inhibition of neuronal nitric oxide synthase (nNOS) has been shown to prevent brain injury and is important for the treatment of various neurodegenerative disorders. This study shows that not only greater inhibitory potency and isozyme ...

      Abstract | HTMLFull Text HTML | PDFHi-Res PDF | PDFPDF w/ Links

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Related Content

  • Further development of hydrogen bond functions for use in determining energetically favorable binding sites on molecules of known structure. 2. Ligand probe groups with the ability to form more than two hydrogen bondsJournal of Medicinal Chemistry
    • Further development of hydrogen bond functions for use in determining energetically favorable binding sites on molecules of known structure. 2. Ligand probe groups with the ability to form more than two hydrogen bonds

      Rebecca C. Wade, Peter J. Goodford
      Journal of Medicinal Chemistry 1993 36 (1), pp 148–156
      Abstract | Hi-Res PDF
  • A computational procedure for determining energetically favorable binding sites on biologically important macromoleculesJournal of Medicinal Chemistry
    • A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

      P. J. Goodford
      Journal of Medicinal Chemistry 1985 28 (7), pp 849–857
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  • Hydrogen Bonding Interactions of Covalently Bonded Fluorine Atoms:  From Crystallographic Data to a New Angular Function in the GRID Force FieldJournal of Medicinal Chemistry
    • Hydrogen Bonding Interactions of Covalently Bonded Fluorine Atoms:  From Crystallographic Data to a New Angular Function in the GRID Force Field

      Emanuele Carosati, Simone Sciabola, and Gabriele Cruciani
      Journal of Medicinal Chemistry 2004 47 (21), pp 5114–5125

      Abstract: Through the years the GRID force field has been tuned to fit experimental observations in crystal structures. This paper describes the determination of the hydrogen bonding pattern for organic fluorines based on an exhaustive inspection of the Protein ...

      Abstract | Full Text HTML | PDF w/ Links | Hi-Res PDF

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  • Rebecca C. Wade
  • Kevin J. Clark
  • Peter J. Goodford
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