Molecular Informatics

Cover image for Vol. 31 Issue 3‐4

April 2012

Volume 31, Issue 3-4

Pages 193–322

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Review
    5. Methods Corner
    6. Full Papers
    1. Cover Picture: (Mol. Inf. 3-4/2012) (page 193)

      Version of Record online: 16 APR 2012 | DOI: 10.1002/minf.201290005

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      Molecular Informatics publishes research that will deepen our understanding about information storage and processing on the molecular level, signaling and regulation of biological and chemical systems including cellular systems and macromolecular assemblies, modeling of molecular interactions and networks, and the design of molecular modulators that exhibit desired biochemical and pharmacological effects. Various aspects of this transdisciplinary scientific area are depicted on the cover: Cells with their nuclei and membranes (image courtesy of Dr. A. Schreiner and E. Resch), models of receptor-ligand interactions, and an artistic representation of “biological information” as multiple bit-codes presented on a right-handed helix.

  2. Graphical Abstract

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Review
    5. Methods Corner
    6. Full Papers
  3. Review

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Review
    5. Methods Corner
    6. Full Papers
    1. Existing and Developing Approaches for QSAR Analysis of Mixtures (pages 202–221)

      Eugene N. Muratov, Ekaterina V. Varlamova, Anatoly G. Artemenko, Pavel G. Polishchuk and Victor E. Kuz'min

      Version of Record online: 13 MAR 2012 | DOI: 10.1002/minf.201100129

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  4. Methods Corner

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Review
    5. Methods Corner
    6. Full Papers
    1. Molecular Dynamics Simulations of G Protein-Coupled Receptors (pages 222–230)

      Agostino Bruno and Gabriele Costantino

      Version of Record online: 24 JAN 2012 | DOI: 10.1002/minf.201100138

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  5. Full Papers

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Review
    5. Methods Corner
    6. Full Papers
    1. QSAR Prediction of Passive Permeability in the LLC-PK1 Cell Line: Trends in Molecular Properties and Cross-Prediction of Caco-2 Permeabilities (pages 231–245)

      Edward C. Sherer, Andreas Verras, Maria Madeira, William K. Hagmann, Robert P. Sheridan, Drew Roberts, Kelly Bleasby and Wendy D. Cornell

      Version of Record online: 12 MAR 2012 | DOI: 10.1002/minf.201100157

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    2. Consensus Computational Ligand-Based Design for the Identification of Novel Modulators of Human Estrogen Receptor Alpha (pages 246–258)

      Paul B. McKay, Darren Fayne, Hans W. Horn, Timothy James, Martin B. Peters, Giorgio Carta, Laura Caboni, Daniel K. Nevin, Trevor Price, Geoff Bradley, D. Clive Williams, Julia E. Rice and David G. Lloyd

      Version of Record online: 14 MAR 2012 | DOI: 10.1002/minf.201100127

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    3. QSPR Prediction of Lipophilicity for Organic Compounds Using Random Forest Technique on the Basis of Simplex Representation of Molecular Structure (pages 273–280)

      Liudmyla N. Ognichenko, Victor E. Kuz'min, Leonid Gorb, Frances C. Hill, Anatoly G. Artemenko, Pavel G. Polischuk and Jerzy Leszczynski

      Version of Record online: 12 MAR 2012 | DOI: 10.1002/minf.201100102

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    4. Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison (pages 301–312)

      N. Kireeva, I. I. Baskin, H. A. Gaspar, D. Horvath, G. Marcou and A. Varnek

      Version of Record online: 4 APR 2012 | DOI: 10.1002/minf.201100163

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    5. Multiple Kernel Learning for Drug Discovery (pages 313–322)

      Nicholas C. V. Pilkington, Matthew W. B. Trotter and Sean B. Holden

      Version of Record online: 4 APR 2012 | DOI: 10.1002/minf.201100146

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