Molecular Informatics

Cover image for Vol. 32 Issue 5‐6

Special Issue: 19th European Symposium on Quantitative Structure-Activity Relationships (EuroQSAR 2012 – Knowledge Enabled Ligand Design), August 26–30, 2012, Vienna, Austria

June 2013

Volume 32, Issue 5-6

Pages 401–562

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Communications
    5. Full Papers
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      Cover Picture: (Mol. Inf. 5-6/2013) (page 401)

      Article first published online: 20 JUN 2013 | DOI: 10.1002/minf.201390009

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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. Communications
    5. Full Papers
    1. Graphical Abstract: Mol. Inf. 5-6/2013 (pages 403–406)

      Article first published online: 20 JUN 2013 | DOI: 10.1002/minf.201390010

  3. Communications

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Communications
    5. Full Papers
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      Probing the Selectivity of Monoamine Transporter Substrates by Means of Molecular Modeling (pages 409–413)

      Amir Seddik, Marion Holy, René Weissensteiner, Barbara Zdrazil, Harald H. Sitte and Gerhard F. Ecker

      Article first published online: 12 JUN 2013 | DOI: 10.1002/minf.201300013

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      Classification of High-Activity Tiagabine Analogs by Binary QSAR Modeling (pages 415–419)

      Andreas Jurik, Regina Reicherstorfer, Barbara Zdrazil and Gerhard F. Ecker

      Article first published online: 15 MAY 2013 | DOI: 10.1002/minf.201300020

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  4. Full Papers

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Communications
    5. Full Papers
    1. Activity Landscapes, Information Theory, and Structure – Activity Relationships (pages 421–430)

      Preeti Iyer, Dagmar Stumpfe, Martin Vogt, J. Bajorath and G. M. Maggiora

      Article first published online: 27 FEB 2013 | DOI: 10.1002/minf.201200120

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    2. Analysis of PPAR-α/γ Activity by Combining 2-D QSAR and Molecular Simulation (pages 431–445)

      Theodosia Vallianatou, George Lambrinidis, Costas Giaginis, Emmanuel Mikros and Anna Tsantili-Kakoulidou

      Article first published online: 15 APR 2013 | DOI: 10.1002/minf.201200117

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    3. The Use of Rule-Based and QSPR Approaches in ADME Profiling: A Case Study on Caco-2 Permeability (pages 459–479)

      Hai Pham-The, Isabel González-Álvarez, Marival Bermejo, Teresa Garrigues, Huong Le-Thi-Thu and Miguel Ángel Cabrera-Pérez

      Article first published online: 15 MAY 2013 | DOI: 10.1002/minf.201200166

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    4. Ambit-Tautomer: An Open Source Tool for Tautomer Generation (pages 481–504)

      Nikolay T. Kochev, Vesselina H. Paskaleva and Nina Jeliazkova

      Article first published online: 3 JUN 2013 | DOI: 10.1002/minf.201200133

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    5. The Acid/Base Profile of the Human Metabolome and Natural Products (pages 505–515)

      David T. Manallack, Matthew L. Dennis, Mark R. Kelly, Richard J. Prankerd, Elizabeth Yuriev and David K. Chalmers

      Article first published online: 15 MAY 2013 | DOI: 10.1002/minf.201200167

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    6. A Large-Scale Empirical Evaluation of Cross-Validation and External Test Set Validation in (Q)SAR (pages 516–528)

      Martin Gütlein, Christoph Helma, Andreas Karwath and Stefan Kramer

      Article first published online: 3 JUN 2013 | DOI: 10.1002/minf.201200134

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      Corrected by:

      Erratum: Erratum: A Large-Scale Empirical Evaluation of Cross-Validation and External Test Set Validation in (Q)SAR

      Vol. 32, Issue 9-10, 866, Article first published online: 14 OCT 2013

    7. Key Structural Features of Azanaphthoquinone Annelated Pyrrole Derivative as Anticancer Agents Based on the Rational Drug Design Approaches (pages 541–554)

      Pharit Kamsri, Auradee Punkvang, Nipawan Pongprom, Apinya Srisupan, Patchreenart Saparpakorn, Supa Hannongbua, Peter Wolschann and Pornpan Pungpo

      Article first published online: 11 JUN 2013 | DOI: 10.1002/minf.201200132

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