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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. Research article

    Using beta binomials to estimate classification uncertainty for ensemble models

    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 ...

    Robert D Clark, Wenkel Liang, Adam C Lee, Michael S Lawless, Robert Fraczkiewicz and Marvin Waldman

    Journal of Cheminformatics 2014 6:34

    Published on: 22 June 2014

  2. Research article

    Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge

    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...

    Thierry Hanser, Chris Barber, Edward Rosser, Jonathan D Vessey, Samuel J Webb and Stéphane Werner

    Journal of Cheminformatics 2014 6:21

    Published on: 8 May 2014

  3. Research article

    Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicity

    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...

    Samuel J Webb, Thierry Hanser, Brendan Howlin, Paul Krause and Jonathan D Vessey

    Journal of Cheminformatics 2014 6:8

    Published on: 25 March 2014

  4. Software

    The good, the bad and the dubious: VHELIBS, a validation helper for ligands and binding sites

    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...

    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

    Journal of Cheminformatics 2013 5:36

    Published on: 29 July 2013