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Molecular Informatics

Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Cover image for Vol. 32 Issue 1

Special Issue: Advances in Computational Toxicology

January 2013

Volume 32, Issue 1

Pages 1–121

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Guest Editorial
    6. Methods Corner
    7. Review
    8. Full Papers
    9. Notification
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      Cover Picture: (Mol. Inf. 1/2013) (page 1)

      Article first published online: 24 JAN 2013 | DOI: 10.1002/minf.201390000

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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. Editorial

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Guest Editorial
    6. Methods Corner
    7. Review
    8. Full Papers
    9. Notification
    1. You have free access to this content
      Editorial: Sustained Success of Molecular Informatics (page 3)

      Knut Baumann, Gerhard F. Ecker, Jordi Mestres and Gisbert Schneider

      Article first published online: 24 JAN 2013 | DOI: 10.1002/minf.201380132

  3. Graphical Abstract

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Guest Editorial
    6. Methods Corner
    7. Review
    8. Full Papers
    9. Notification
    1. You have free access to this content
      Graphical Abstract: Mol. Inf. 1/2013 (pages 5–8)

      Article first published online: 24 JAN 2013 | DOI: 10.1002/minf.201390001

  4. Guest Editorial

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Guest Editorial
    6. Methods Corner
    7. Review
    8. Full Papers
    9. Notification
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      Guest Editorial: Advances in Computational Toxicology (page 9)

      Thomas Steger-Hartmann

      Article first published online: 24 JAN 2013 | DOI: 10.1002/minf.201380131

  5. Methods Corner

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Guest Editorial
    6. Methods Corner
    7. Review
    8. Full Papers
    9. Notification
    1. You have free access to this content
      Quantitative Evaluation and Prediction of Drug Effects and Toxicological Risk Using Mechanistic Multiscale Models (pages 14–23)

      Jens Niklas, Juan G Diaz Ochoa, Joachim Bucher and Klaus Mauch

      Article first published online: 14 NOV 2012 | DOI: 10.1002/minf.201200043

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  6. Review

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Guest Editorial
    6. Methods Corner
    7. Review
    8. Full Papers
    9. Notification
    1. You have free access to this content
      The eTOX Library of Public Resources for in Silico Toxicity Prediction (pages 24–35)

      M. Cases, M. Pastor and F. Sanz

      Article first published online: 11 JAN 2013 | DOI: 10.1002/minf.201200099

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  7. Full Papers

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Guest Editorial
    6. Methods Corner
    7. Review
    8. Full Papers
    9. Notification
    1. You have free access to this content
      Exploiting Pharmacological Similarity to Identify Safety Concerns – Listen to What the Data Tells You (pages 37–45)

      Daniel Muthas and Scott Boyer

      Article first published online: 14 JAN 2013 | DOI: 10.1002/minf.201200088

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      The ToxBank Data Warehouse: Supporting the Replacement of In Vivo Repeated Dose Systemic Toxicity Testing (pages 47–63)

      Pekka Kohonen, Emilio Benfenati, David Bower, Rebecca Ceder, Michael Crump, Kevin Cross, Roland C. Grafström, Lyn Healy, Christoph Helma, Nina Jeliazkova, Vedrin Jeliazkov, Silvia Maggioni, Scott Miller, Glenn Myatt, Michael Rautenberg, Glyn Stacey, Egon Willighagen, Jeff Wiseman and Barry Hardy

      Article first published online: 17 JAN 2013 | DOI: 10.1002/minf.201200114

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      Towards a Fuzzy Expert System on Toxicological Data Quality Assessment (pages 65–78)

      Longzhi Yang, Daniel Neagu, Mark T. D. Cronin, Mark Hewitt, Steven J. Enoch, Judith C. Madden and Katarzyna Przybylak

      Article first published online: 21 JAN 2013 | DOI: 10.1002/minf.201200082

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      Enrichment of True Positives from Structural Alerts Through the Use of Novel Atomic Fragment Based Descriptors (pages 81–86)

      Anthony Long and Patrik Rydberg

      Article first published online: 11 JAN 2013 | DOI: 10.1002/minf.201200092

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      Effectiveness of CASE Ultra Expert System in Evaluating Adverse Effects of Drugs (pages 87–97)

      Roustem Saiakhov, Suman Chakravarti and Gilles Klopman

      Article first published online: 14 JAN 2013 | DOI: 10.1002/minf.201200081

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      Model Suite for Predicting the Aquatic Toxicity of α,β-Unsaturated Esters Triggered by Their Chemoavailability (pages 98–107)

      Denis Mulliner and Gerrit Schüürmann

      Article first published online: 14 JAN 2013 | DOI: 10.1002/minf.201200101

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      Read-Across Prediction of the Acute Toxicity of Organic Compounds toward the Water Flea Daphnia magna (pages 108–120)

      Ralph Kühne, Ralf-Uwe Ebert, Peter C. von der Ohe, Nadin Ulrich, Werner Brack and Gerrit Schüürmann

      Article first published online: 15 JAN 2013 | DOI: 10.1002/minf.201200085

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  8. Notification

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Guest Editorial
    6. Methods Corner
    7. Review
    8. Full Papers
    9. Notification
    1. You have free access to this content
      Notification: Construction and Consensus Performance of (Q)SAR Models for Predicting Phospholipidosis Using a Dataset of 743 Compounds (page 121)

      Amabel M. Orogo, Sydney S. Choi, Barbara L. Minnier and Naomi L. Kruhlak

      Article first published online: 24 JAN 2013 | DOI: 10.1002/minf.201380141

      This article corrects:

      Construction and Consensus Performance of (Q)SAR Models for Predicting Phospholipidosis Using a Dataset of 743 Compounds

      Vol. 31, Issue 10, 725–739, Article first published online: 7 SEP 2012

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