Journal of chemical information and modeling

Table of Contents

2013 - 53 (5)

• Scaffold-focused virtual screening: prospective application to the discovery of TTK inhibitors. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Conformational determinants of the activity of antiproliferative factor glycopeptide. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Determination of toxicant mode of action by augmented top priority fragment class. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Unraveling the allosteric inhibition mechanism of PTP1B by free energy calculation based on umbrella sampling. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• TRAPP: a tool for analysis of transient binding pockets in proteins. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Exploring the potential of protein-based pharmacophore models in ligand pose prediction and ranking. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Molecular dynamics simulation by GROMACS using GUI plugin for PyMOL. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Hit expansion approaches using multiple similarity methods and virtualized query structures. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Identification of compounds with potential antibacterial activity against Mycobacterium through structure-based drug screening. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Reaction schemes visualized in network form: the syntheses of strychnine as an example. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Fighting obesity with a sugar-based library: discovery of novel MCH-1R antagonists by a new computational-VAST approach for exploration of GPCR binding sites. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Consensus methods for combining multiple clusterings of chemical structures. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Compound pathway model to capture SAR progression: comparison of activity cliff-dependent and -independent pathways. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Identification of a new binding site in E. coli FabH using Molecular dynamics simulations: validation by computational alanine mutagenesis and docking studies. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Highly specific and sensitive pharmacophore model for identifying CXCR4 antagonists. Comparison with docking and shape-matching virtual screening performance. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Characterizing binding of small molecules. II. Evaluating the potency of small molecules to combat resistance based on docking structures. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Development of the knowledge-based and empirical combined scoring algorithm (KECSA) to score protein-ligand interactions. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Molecular dynamics simulations of the adenosine A2a receptor: structural stability, sampling, and convergence. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• Similarity boosted quantitative structure-activity relationship--a systematic study of enhancing structural descriptors by molecular similarity. 

  May 24, 2013

  • [ MEDLINE Abstract ]

• ChemCalc: a building block for tomorrow's chemical infrastructure. 

  May 24, 2013

  • [ MEDLINE Abstract ]