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6th Joint Sheffield Conference on Chemoinformatics

The 6th Joint Sheffield Conference on Chemoinformatics was held at the University of Sheffield UK, 22-24 July 2013, under the auspices of the Chemical Structure Association Trust and the Molecular Graphics and Modelling Society.

Topics covered during the conference included: QSAR, Virtual Screening, Algorithmic Techniques, Drug Discovery, Representation and Visualisation, and Database Analysis.

All oral and poster presenters were invited to contribute full papers based on the work being presented for publication in this themed series. This series of articles has not been sponsored, and all articles have undergone the journal's standard peer review process.


  1. Quantitative structure-activity (QSAR) models have enormous potential for reducing drug discovery and development costs as well as the need for animal testing. Great strides have been made in estimating their ...

    Authors: Robert D Clark, Wenkel Liang, Adam C Lee, Michael S Lawless, Robert Fraczkiewicz and Marvin Waldman
    Citation: Journal of Cheminformatics 2014 6:34
    Content type: Research article Published on:

  2. Combining different sources of knowledge to build improved structure activity relationship models is not easy owing to the variety of knowledge formats and the absence of a common framework to interoperate bet...

    Authors: Thierry Hanser, Chris Barber, Edward Rosser, Jonathan D Vessey, Samuel J Webb and Stéphane Werner
    Citation: Journal of Cheminformatics 2014 6:21
    Content type: Research article Published on:

  3. The calculation of hydrogen positions is a common preprocessing step when working with crystal structures of protein-ligand complexes. An explicit description of hydrogen atoms is generally needed in order to ...

    Authors: Stefan Bietz, Sascha Urbaczek, Benjamin Schulz and Matthias Rarey
    Citation: Journal of Cheminformatics 2014 6:12
    Content type: Research article Published on:

  4. We address the problem of selecting and assessing classification and regression models using cross-validation. Current state-of-the-art methods can yield models with high variance, rendering them unsuitable fo...

    Authors: Damjan Krstajic, Ljubomir J Buturovic, David E Leahy and Simon Thomas
    Citation: Journal of Cheminformatics 2014 6:10
    Content type: Methodology Published on:

  5. A new algorithm has been developed to enable the interpretation of black box models. The developed algorithm is agnostic to learning algorithm and open to all structural based descriptors such as fragments, ke...

    Authors: Samuel J Webb, Thierry Hanser, Brendan Howlin, Paul Krause and Jonathan D Vessey
    Citation: Journal of Cheminformatics 2014 6:8
    Content type: Research article Published on:

  6. In the European Union, medicines are authorised for some rare disease only if they are judged to be dissimilar to authorised orphan drugs for that disease. This paper describes the use of 2D fingerprints to sh...

    Authors: Pedro Franco, Nuria Porta, John D Holliday and Peter Willett
    Citation: Journal of Cheminformatics 2014 6:5
    Content type: Research article Published on:

  7. Many Protein Data Bank (PDB) users assume that the deposited structural models are of high quality but forget that these models are derived from the interpretation of experimental data. The accuracy of atom co...

    Authors: Adrià Cereto-Massagué, María José Ojeda, Robbie P Joosten, Cristina Valls, Miquel Mulero, M Josepa Salvado, Anna Arola-Arnal, Lluís Arola, Santiago Garcia-Vallvé and Gerard Pujadas
    Citation: Journal of Cheminformatics 2013 5:36
    Content type: Software Published on: