Now showing items 1-13 of 13

    • 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 ...
    • CML: Evolution and Design 

      Murray-Rust, Peter; Rzepa, Henry S (2011-10-14)
      Abstract A retrospective view of the design and evolution of Chemical Markup Language (CML) is presented by its original authors.
    • CML: Evolution and Design 

      Murray-Rust, Peter; Rzepa, Henry S (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      A retrospective view of the design and evolution of Chemical Markup Language (CML) is presented by its original authors.
    • 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 ...
    • Extracting and re-using research data from chemistry e-theses: the SPECTRa-T project 

      Morgan, Peter; Downing, Jim; Murray-Rust, Peter; Stewart, Diana; Tonge, Alan; Townsend, Joseph A; Harvey, Matt et al. (11th International Symposium on Electronic Theses and Dissertations, 2008-06)
      Scientific e-theses are data-rich resources, but much of the information they contain is not readily accessible. For chemistry, the SPECTRa-T project has addressed this problem by developing data-mining techniques to ...
    • A global resource for computational chemistry 

      Murray-Rust, Peter; Rzepa, Henry S; Stewart, James J P; Zhang, Yong (2004-09-30)
      A modular distributable system has been built for high-throughput computation of molecular structures and properties. It has been used to process 250K compounds from the NCI database and to make the results searchable by ...
    • JUMBO - An XML infrastructure for eScience 

      Yong, Zhang; Murray-Rust, Peter; Dove, Martin T; Glen, Robert C; Rzepa, Henry S; Townsend, Joseph A; Tyrrell, Simon M et al. (2008-06-26)
      JUMBO is an OpenSource toolkit addressing the semantic and ontological impedances that are major barriers to interoperability in computational chemistry and physics. Users build XMLSchemas from generic XML components to ...
    • Open Access and the Chemical Semantic Web 

      Murray-Rust, Peter; Rzepa, Henry S (2004-11-21)
      We have developed the Chemical Semantic Web so that computers can understand primary publications and act upon them. We argue that data in these are "facts" under the Berne Copyright convention and therefore re-usable ...
    • Representation and use of Chemistry in the Global Electronic Age 

      Murray-Rust, Peter; Rzepa, Henry S; Tyrrell, Simon M; Zhang, Yong (2004-09-30)
      We present an overview of the current state of public semantic chemistry and propose new approaches at a strategic and a detailed level. We show by example how a model for a chemical semantic web can be constructed using ...
    • A semantic Grid for molecular science 

      Murray-Rust, Peter; Glen, Robert C; Rzepa, Henry S; Stewart, James J P; Townsend, Joseph A; Willighagen, Egon L; Yong, Zhang (2008-06-26)
      The properties of molecules have very well defined semantics and allow the creation of a semantic GRID. Markup languages (CML - Chemical Markup Language) and dictionary-based ontologies have been designed to support a wide ...
    • Semantic physical science 

      Murray-Rust, Peter; Rzepa, Henry S (2012-08-03)
      Abstract The articles in this special issue arise from a workshop and symposium held in January 2012 (Semantic Physical Science’). We invited people who shared our vision for the potential of the web to support ...
    • WWMM/CML Framework 

      Murray-Rust, Peter; Rzepa, Henry S; Blue Obelisk; Quixote Project; eMinerals Project (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The World-Wide Molecular Matrix (2001-) is a design for capture and re-use of chemical information using Open semantic tools. There is no centre; scientists publish to the Matrix and re-use data from it. All data is Open. ...