Molecular Informatics

Cover image for Vol. 35 Issue 8-9

Early View (Online Version of Record published before inclusion in an issue)

Editors: Knut Baumann, Gerhard Ecker, Jordi Mestres, Gisbert Schneider

Online ISSN: 1868-1751

Associated Title(s): Chemical Biology & Drug Design, ChemMedChem, Journal of Computational Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

VIEW

  1. 1 - 22
  1. Minireviews

    1. Computational Approaches to the Chemical Equilibrium Constant in Protein-ligand Binding

      Joel José Montalvo-Acosta and Marco Cecchini

      Version of Record online: 24 AUG 2016 | DOI: 10.1002/minf.201600052

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  2. Full Papers

    1. Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds

      Marta Glavatskikh, Timur Madzhidov, Vitaly Solov'ev, Gilles Marcou, Dragos Horvath and Alexandre Varnek

      Version of Record online: 16 AUG 2016 | DOI: 10.1002/minf.201600070

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    2. CGBVS-DNN: Prediction of Compound-protein Interactions Based on Deep Learning

      Masatoshi Hamanaka, Kei Taneishi, Hiroaki Iwata, Jun Ye, Jianguo Pei, Jinlong Hou and Yasushi Okuno

      Version of Record online: 12 AUG 2016 | DOI: 10.1002/minf.201600045

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  3. Communications

    1. You have full text access to this OnlineOpen article
      BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry

      Igor V. Tetko, Ola Engkvist, Uwe Koch, Jean-Louis Reymond and Hongming Chen

      Version of Record online: 28 JUL 2016 | DOI: 10.1002/minf.201600073

  4. Full Papers

    1. Visualization Based Data Mining for Comparison Between Two Solar Cell Libraries

      Abraham Yosipof, Omer Kaspi, Koushik Majhi and Hanoch Senderowitz

      Version of Record online: 25 JUL 2016 | DOI: 10.1002/minf.201600050

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  5. Editorials

    1. You have free access to this content
      5th Strasbourg Summer School in Chemoinformatics

      Alexandre Varnek and Didier Rognan

      Version of Record online: 25 JUL 2016 | DOI: 10.1002/minf.201681131

  6. Full Papers

    1. A Pareto Algorithm for Efficient De Novo Design of Multi-functional Molecules

      Frits Daeyaert and Micheal W. Deem

      Version of Record online: 21 JUL 2016 | DOI: 10.1002/minf.201600044

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  7. Communications

    1. Multiple-parameter Optimization in Drug Discovery: Example of the 5-HT1B GPCR

      Robert Charles Glen, Warren R. J. D. Galloway, David R. Spring and Gemma Liwiki

      Version of Record online: 11 JUL 2016 | DOI: 10.1002/minf.201600056

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    2. Sparse Neural Network Models of Antimicrobial Peptide-Activity Relationships

      Alex T. Müller, Aral C. Kaymaz, Gisela Gabernet, Gernot Posselt, Silja Wessler, Jan A. Hiss and Gisbert Schneider

      Version of Record online: 11 JUL 2016 | DOI: 10.1002/minf.201600029

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  8. Methods Corners

    1. Empirical Scoring Functions for Affinity Prediction of Protein-ligand Complexes

      Lukas P. Pason and Christoph A. Sotriffer

      Version of Record online: 8 JUL 2016 | DOI: 10.1002/minf.201600048

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  9. Full Papers

    1. Systematic Analysis of Tyrosine Kinase Inhibitor Response to RET Gatekeeper Mutations in Thyroid Cancer

      Shu Meng, Hongyan Wu, Jing Wang and Qiyuan Qiu

      Version of Record online: 1 JUL 2016 | DOI: 10.1002/minf.201600039

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  10. Communications

    1. Building Compound Archives for the Future

      Richard Lewis, Joakim Deheuvels, Peter Ertl, Bernard Pirard and Finton Sirockin

      Version of Record online: 1 JUN 2016 | DOI: 10.1002/minf.201600042

    2. The Art of Compiling Protein Binding Site Ensembles

      Stefan Bietz, Rainer Fährrolfes and Matthias Rarey

      Version of Record online: 30 MAY 2016 | DOI: 10.1002/minf.201600043

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  11. Minireviews

  12. Methods Corners

    1. Applicability Domains and Consistent Structure Generation

      Hiromasa Kaneko and Kimito Funatsu

      Version of Record online: 25 MAY 2016 | DOI: 10.1002/minf.201600032

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  13. Full Papers

  14. Communications

    1. Explorations into Chemical Reactions and Biochemical Pathways

      Johann Gasteiger

      Version of Record online: 11 MAY 2016 | DOI: 10.1002/minf.201600038

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  15. Full Papers

    1. Quantitative Structure-activity Relationship (QSAR) Models for Docking Score Correction

      Yoshifumi Fukunishi, Satoshi Yamasaki, Isao Yasumatsu, Koh Takeuchi, Takashi Kurosawa and Haruki Nakamura

      Version of Record online: 29 APR 2016 | DOI: 10.1002/minf.201600013

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  16. Communications

    1. Hybrid Network Model for “Deep Learning” of Chemical Data: Application to Antimicrobial Peptides

      Petra Schneider, Alex T. Müller, Gisela Gabernet, Alexander L. Button, Gernot Posselt, Silja Wessler, Jan A. Hiss and Gisbert Schneider

      Version of Record online: 10 MAR 2016 | DOI: 10.1002/minf.201600011

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