Molecular Informatics

Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Cover image for Vol. 30 Issue 2‐3

Special Issue: 18th European Symposium on Quantitative Structure-Activity Relationships (EuroQSAR 2010), September 19–24, 2010, Rhodes, Greece

March 14, 2011

Volume 30, Issue 2-3

Pages 85–285

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Editorials
    4. Graphical Abstract
    5. Reviews
    6. Communications
    7. Correction
    8. Communication
    9. Full Papers
    1. Cover Picture: (Mol. Inf. 2-3/2011) (page 85)

      Article first published online: 23 MAR 2011 | DOI: 10.1002/minf.201190004

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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. Editorials

    1. Top of page
    2. Cover Picture
    3. Editorials
    4. Graphical Abstract
    5. Reviews
    6. Communications
    7. Correction
    8. Communication
    9. Full Papers
    1. You have free access to this content
      18th EuroQSAR: Perspectives on QSAR, Molecular Informatics and Drug Design (pages 87–88)

      Anna Tsantili-Kakoulidou and Dimitris K. Agrafiotis

      Article first published online: 23 MAR 2011 | DOI: 10.1002/minf.201180002

    2. You have free access to this content
      Next-generation QSAR (page 89)

      Tudor I. Oprea

      Article first published online: 23 MAR 2011 | DOI: 10.1002/minf.201180001

  3. Graphical Abstract

    1. Top of page
    2. Cover Picture
    3. Editorials
    4. Graphical Abstract
    5. Reviews
    6. Communications
    7. Correction
    8. Communication
    9. Full Papers
    1. Graphical Abstract: Mol. Inf. 2-3/2011 (pages 91–96)

      Article first published online: 23 MAR 2011 | DOI: 10.1002/minf.201190005

  4. Reviews

    1. Top of page
    2. Cover Picture
    3. Editorials
    4. Graphical Abstract
    5. Reviews
    6. Communications
    7. Correction
    8. Communication
    9. Full Papers
    1. Associating Drugs, Targets and Clinical Outcomes into an Integrated Network Affords a New Platform for Computer-Aided Drug Repurposing (pages 100–111)

      Tudor I. Oprea, Sonny Kim Nielsen, Oleg Ursu, Jeremy J. Yang, Olivier Taboureau, Stephen L. Mathias, Irene Kouskoumvekaki, Larry A. Sklar and Cristian G. Bologa

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201100023

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    2. Computational-Regulatory Developments in the Prediction of Oral Drug Absorption (pages 112–121)

      G. Valsami and P. Macheras

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201000171

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    3. Ligand Efficiency Indices (LEIs): More than a Simple Efficiency Yardstick (pages 122–132)

      Cele Abad-Zapatero and Daniel Blasi

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201000161

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  5. Communications

    1. Top of page
    2. Cover Picture
    3. Editorials
    4. Graphical Abstract
    5. Reviews
    6. Communications
    7. Correction
    8. Communication
    9. Full Papers
    1. Discovery of a Potent and Selective Hetero-Bivalent AChE Inhibitor via Bioisosteric Replacement (pages 133–136)

      Orazio Nicolotti, Leonardo Pisani, Marco Catto, Francesco Leonetti, Ilenia Giangreco, Angela Stefanachi and Angelo Carotti

      Article first published online: 18 MAR 2011 | DOI: 10.1002/minf.201000126

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    2. Time-Trajectories in Efficiency Maps as Effective Guides for Drug Discovery Efforts (pages 137–144)

      Serge Christmann-Franck, Daniel Cravo and Cele Abad-Zapatero

      Article first published online: 23 MAR 2011 | DOI: 10.1002/minf.201000158

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  6. Correction

    1. Top of page
    2. Cover Picture
    3. Editorials
    4. Graphical Abstract
    5. Reviews
    6. Communications
    7. Correction
    8. Communication
    9. Full Papers
    1. You have free access to this content
      Correction: Time-Trajectories in Efficiency Maps as Effective Guides for Drug Discovery Efforts (page 144)

      Serge Christmann-Franck, Daniel Cravo and Cele Abad-Zapatero

      Article first published online: 1 MAR 2011 | DOI: 10.1002/minf.201100158

      This article corrects:

      Time-Trajectories in Efficiency Maps as Effective Guides for Drug Discovery Efforts

      Vol. 30, Issue 2-3, 137–144, Article first published online: 23 MAR 2011

  7. Communication

    1. Top of page
    2. Cover Picture
    3. Editorials
    4. Graphical Abstract
    5. Reviews
    6. Communications
    7. Correction
    8. Communication
    9. Full Papers
    1. Identification of Inhibitors of the Tyrosine Kinase c-Met by Structure-Based Virtual Screening (pages 145–150)

      Thomas Lemcke, Jan Dreher, Matthias Rarey, Frank Totzke, Christoph Schächtele, Michael H. G. Kubbutat and Conrad Kunick

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201000138

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  8. Full Papers

    1. Top of page
    2. Cover Picture
    3. Editorials
    4. Graphical Abstract
    5. Reviews
    6. Communications
    7. Correction
    8. Communication
    9. Full Papers
    1. Using Spherical Harmonic Surface Property Representations for Ligand-Based Virtual Screening (pages 151–159)

      Violeta I. Pérez-Nueno, Vishwesh Venkatraman, Lazaros Mavridis, Tim Clark and David W. Ritchie

      Article first published online: 22 DEC 2010 | DOI: 10.1002/minf.201000149

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    2. Retrospective Mapping of SAR Data for TTR Protein in Chemico-Biological Space Using Ligand Efficiency Indices as a Guide to Drug Discovery Strategies (pages 161–167)

      Daniel Blasi, Gemma Arsequell, Gregori Valencia, Joan Nieto, Antoni Planas, Marta Pinto, Nuria B. Centeno, Cele Abad-Zapatero and Jordi Quintana

      Article first published online: 18 MAR 2011 | DOI: 10.1002/minf.201000157

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    3. General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK-3 Inhibitors (pages 169–180)

      Daria A. Tsareva, Dmitry I. Osolodkin, Dmitry A. Shulga, Alexander A. Oliferenko, Sergey A. Pisarev, Vladimir A. Palyulin and Nikolay S. Zefirov

      Article first published online: 15 FEB 2011 | DOI: 10.1002/minf.201000141

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    4. Back to the Roots: Prediction of Biologically Active Natural Products from Ayurveda Traditional Medicine (pages 181–187)

      Honey Polur, Tejal Joshi, Christopher T. Workman, Gandhidas Lavekar and Irene Kouskoumvekaki

      Article first published online: 10 FEB 2011 | DOI: 10.1002/minf.201000163

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    5. CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals (pages 189–204)

      Barun Bhhatarai, Wolfram Teetz, Tao Liu, Tomas Öberg, Nina Jeliazkova, Nikolay Kochev, Ognyan Pukalov, Igor V. Tetko, Simona Kovarich, Ester Papa and Paola Gramatica

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201000133

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    6. Using Local Models to Improve (Q)SAR Predictivity (pages 205–218)

      Fabian Buchwald, Tobias Girschick, Madeleine Seeland and Stefan Kramer

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201000154

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    7. Structural Bioinformatics Approach of Cyclin-Dependent Kinases 1 and 3 Complexed with Inhibitors (pages 219–231)

      Lucas A. Saraiva, Marcia P. Veloso, I. Camps and Nelson J. F. da Silveira

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201000143

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    8. On the Use of Local and Global QSPRs for the Prediction of Physico-chemical Properties of Polybrominated Diphenyl Ethers (pages 232–240)

      Ester Papa, Simona Kovarich and Paola Gramatica

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201000148

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    9. QSAR Modelling of Rat Acute Toxicity on the Basis of PASS Prediction (pages 241–250)

      Alexey Lagunin, Alexey Zakharov, Dmitry Filimonov and Vladimir Poroikov

      Article first published online: 18 MAR 2011 | DOI: 10.1002/minf.201000151

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    10. Multi-pH QSAR: II. Regression Analysis Sensitive Enough to Determine the Transition-State pKa of Human Buccal Absorption (pages 251–255)

      Robert A. Scherrer

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201100024

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    11. Predictivity of Simulated ADME AutoQSAR Models over Time (pages 256–266)

      Sarah L. Rodgers, Andrew M. Davis, Nick P. Tomkinson and Han van de Waterbeemd

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201000160

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    12. Prediction of Acute Rodent Toxicity on the Basis of Chemical Structure and Physicochemical Similarity (pages 267–275)

      O. A. Raevsky, V. Y. Grigor'ev, E. A. Liplavskaya and A. P. Worth

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201000145

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    13. Growth Response of Trichoderma Species to Organic Solvents (pages 276–285)

      Gyula Oros, Zoltán Naár and Tibor Cserháti

      Article first published online: 17 MAR 2011 | DOI: 10.1002/minf.201000097

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