Now showing items 1-6 of 6

    • Chemistry in Bioinformatics 

      Murray-Rust, Peter; Mitchell, John B O; Rzepa, Henry S (2005-05-19)
      Chemical information is now seen as critical for most areas of life sciences. But unlike Bioinformatics, where data is Openly available and freely re−usable, most chemical information is closed and cannot be re−distributed ...
    • Chemistry in Bioinformatics 

      Murray-Rust, Peter; Mitchell, John B O; Rzepa, Henry S (2005-06-07)
      Abstract Chemical information is now seen as critical for most areas of life sciences. But unlike Bioinformatics, where data is openly available and freely re-usable, most chemical information is closed and cannot be ...
    • CMLSnap: Animated Reaction Mechanisms 

      Holliday, Gemma L; Mitchell, John B O; Murray-Rust, Peter (2004-10-09)
      Reactions with many steps can be represented by a single XML-based table of the atoms, bonds and electrons. For each step the complete Chemical Markup Language1 representation of all components is given. These snapshots ...
    • Communication and re-use of chemical information in bioscience 

      Murray-Rust, Peter; Mitchell, John B O; Rzepa, Henry S (2005-05-19)
      The current methods of publishing chemical information in bioscience articles are analysed. Using 3 papers as use-cases, it is shown that conventional methods using human procedures, including cut-and-paste are time-consuming ...
    • Scoring functions and enrichment: a case study on Hsp90 

      Konstantinou-Kirtay, Chrysi; Mitchell, John B O; Lumley, James A (2007-01-26)
      Abstract Background The need for fast and accurate scoring functions has been driven by the increased use of in silico virtual screening twinned with high-throughput screening as a method to rapidly identify potential ...
    • Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction 

      O'Boyle, Noel M; Palmer, David S; Nigsch, Florian; Mitchell, John B O (2008-10-29)
      Abstract Background We present a novel feature selection algorithm, Winnowing Artificial Ant Colony (WAAC), that performs simultaneous feature selection and model parameter optimisation for the development of predictive ...