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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
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This article has been cited by 36 ACS Journal articles (5 most recent appear below).
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. SotrifferJournal of Chemical Information and Modeling2011 51 (10), 2581-2594Probing 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. SotrifferJournal of Chemical Information and Modeling2011 51 (10), 2581-2594The 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 ...
AADS - An Automated Active Site Identification, Docking, and Scoring Protocol for Protein Targets Based on Physicochemical Descriptors
Tanya Singh, D. Biswas, and B. JayaramJournal of Chemical Information and Modeling2011 51 (10), 2515-2527AADS - An Automated Active Site Identification, Docking, and Scoring Protocol for Protein Targets Based on Physicochemical Descriptors
Tanya Singh, D. Biswas, and B. JayaramJournal of Chemical Information and Modeling2011 51 (10), 2515-2527We 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 ...
Combining 3-D Quantitative Structure−Activity Relationship with Ligand Based and Structure Based Alignment Procedures for in Silico Screening of New Hepatitis C Virus NS5B Polymerase Inhibitors
Ira Musmuca, Antonia Caroli, Antonello Mai, Neerja Kaushik-Basu, Payal Arora and Rino RagnoJournal of Chemical Information and Modeling2010 50 (4), 662-676Combining 3-D Quantitative Structure−Activity Relationship with Ligand Based and Structure Based Alignment Procedures for in Silico Screening of New Hepatitis C Virus NS5B Polymerase Inhibitors
Ira Musmuca, Antonia Caroli, Antonello Mai, Neerja Kaushik-Basu, Payal Arora and Rino RagnoJournal of Chemical Information and Modeling2010 50 (4), 662-676The viral NS5B RNA-dependent RNA-polymerase (RdRp) is one of the best-studied and promising targets for the development of novel therapeutics against hepatitis C virus (HCV). Allosteric inhibition of this enzyme has emerged as a viable strategy toward ...
Pharmacophore Screening of the Protein Data Bank for Specific Binding Site Chemistry
Valérie Campagna-Slater, Andrew G. Arrowsmith, Yong Zhao and Matthieu SchapiraJournal of Chemical Information and Modeling2010 50 (3), 358-367Pharmacophore Screening of the Protein Data Bank for Specific Binding Site Chemistry
Valérie Campagna-Slater, Andrew G. Arrowsmith, Yong Zhao and Matthieu SchapiraJournal of Chemical Information and Modeling2010 50 (3), 358-367A 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 ...
Small-Molecule Interferon Inducers. Toward the Comprehension of the Molecular Determinants through Ligand-Based Approaches
Ira Musmuca, Silvia Simeoni, Antonia Caroli and Rino RagnoJournal of Chemical Information and Modeling2009 49 (7), 1777-1786Small-Molecule Interferon Inducers. Toward the Comprehension of the Molecular Determinants through Ligand-Based Approaches
Ira Musmuca, Silvia Simeoni, Antonia Caroli and Rino RagnoJournal of Chemical Information and Modeling2009 49 (7), 1777-1786Hepatitis 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 ...
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- Published In Issue January, 1993
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