Computer-aided Drug Design & Discovery Virtual Issue

In the occasion of the EuroQSAR– Understanding Chemical-Biological Interactions Symposium, Wiley presents a Virtual Issue dedicated to breakthroughs in computer-aided drug design & discovery.

The articles, from Wiley’s journal portfolio in computational chemistry and biology, are available free to read for a limited time.

Computer-aided Drug Design & Discovery Virtual Issue

Method Development

• QuBiLS-MIDAS: A parallel free-software for molecular descriptors computation based on multilinear algebraic maps,
  César R. García-Jacas, Yovani Marrero-Ponce, Liesner Acevedo-Martínez, Stephen J. Barigye, José R. Valdés-Martiní and Ernesto Contreras-Torres,
  J. Comput. Chem. 2014, 35, 1395.
  DOI: 10.1002/jcc.23640

• QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS,
  Paola Gramatica, Stefano Cassani and Nicola Chirico,
  J. Comput. Chem. 2014, 35, 1036.
  DOI: 10.1002/jcc.23576

Reviews

• Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology,
  Bruno O. Villoutreix, Melaine A. Kuenemann, Jean-Luc Poyet, Heriberto Bruzzoni-Giovanelli, Céline Labbé, David Lagorce, Olivier Sperandio, Maria A. Miteva
,
  Mol. Inf. 2014, 33, 414.
  DOI: 10.1002/minf.201400040
• Quantum mechanical approaches to structurally informed design
,
  José S. Duca and Jason B. Cross

  Int. J. Quantum Chem. 2014, 114, 305.
  DOI: 10.1002/qua.24561/abstract
• A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility,
  Wendy A. Warr,
  Mol. Inf. 2014, 33, 469.
  DOI: 10.1002/minf.201400052

Method Overviews

• Bioisosteres and Scaffold Hopping in Medicinal Chemistry,
  Nathan Brown,
  Mol. Inf. 2014, 33, 458.
  DOI: 10.1002/minf.201400037

• Machine learning methods in chemoinformatics,
  John B. O. Mitchell,
  WIREs Comput. Mol. Sci. 2014.
  DOI: 10.1002/wcms.1183
• Modern 2D QSAR for drug discovery,
  Richard A. Lewis, David Wood,
  WIREs Comput. Mol. Sci. 2014.
  DOI: 10.1002/wcms.1187
• Chemoinformatics applications of cluster analysis,
  John David MacCuish, Norah Elizabeth MacCuish
  WIREs Comput. Mol. Sci. 2014, 4, 34–48.
  DOI: 10.1002/wcms.1152
• Protein–ligand interaction databases: advanced tools to mine activity data and interactions on a structural level,
  Therese Inhester, Matthias Rarey,
  WIREs Comput. Mol. Sci. 2014.
  DOI: 10.1002/wcms.1192

Historical Overviews

• Solved and Unsolved Problems of Chemoinformatics,
  Johann Gasteiger,
  Mol. Inf. 2014, 33, 454.
  DOI: 10.1002/minf.201400068

• Milestones in graphical bioinformatics,
  Milan Randic, Marjana Novic and Dejan Plavsic,
  Int. J. Quantum. Chem. 2013, 113,2413.
  DOI: 10.1002/qua.24479

Model Development/Application

• Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme,
  Sofie Van Damme and Patrick Bultinck,
  J. Comput. Chem. 2009, 30, 1749.
  DOI: 10.1002/jcc.21177