Now showing items 26-45 of 74

    • The Early Years of Molecular Modeling at Glaxo 

      Murray-Rust, Peter; Adams, Nico (2008-02-05)
    • Engineering Polymer Informatics 

      Adams, Nico; Ryder, Jennifer; Jessop, David M; Corbett, Peter; Murray-Rust, Peter (2007-12-17)
    • Engineering Polymer Informatics: Towards The Computer-Aided Design of Polymers 

      Adams, Nico; Murray-Rust, Peter (Wiley-VCH, 2008)
      The computer-aided design of polymers is one of the holy grails of modern chemical informatics and of significant interest for a number of communities in polymer science. The paper outlines a vision for the in silico ...
    • 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 ...
    • Extraction of chemical structures and reactions from the literature 

      Lowe, Daniel Mark (2012-10-09)
      The ever increasing quantity of chemical literature necessitates the creation of automated techniques for extracting relevant information. This work focuses on two aspects: the conversion of chemical names to computer ...
    • 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 ...
    • MACiE: a database of enzyme reaction mechanisms 

      Holliday, Gemma L.; Bartlett, Gail J.; Almonacid, Daniel E.; O'Boyle, Noel M.; Murray-Rust, Peter; Thornton, Janet M.; Mitchell, John B. O. (OUP, 2005-09-27)
      MACiE (mechanism, annotation and classification in enzymes) is a publicly available web-based database, held in CMLReact (an XML application), that aims to help our understanding of the evolution of enzyme catalytic ...
    • Mining chemical information from Open patents 

      Jessop, David M.; Adams, Sam E.; Murray-Rust, Peter (2011-10-14)
      Abstract Linked Open Data presents an opportunity to vastly improve the quality of science in all fields by increasing the availability and usability of the data upon which it is based. In the chemical field, there is a ...
    • Mining chemical information from Open patents 

      Jessop, David M; Adams, Sam; Murray-Rust, Peter (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      Linked Open Data presents an opportunity to vastly improve the quality of science in all fields by increasing the availability and usability of the data upon which it is based. In the chemical field, there is a huge amount ...
    • NMR working group - preliminary discussions 

      Murray-Rust, Peter; Washton, Nancy (Murray-Rust group, Dept. of Chemistry, University of Cambridge, 2012-01-12)
    • On the use of CML in computational materials research 

      Murray-Rust, Peter; Dove, Martin (Murray-Rust group, Dept. of Chemistry, University of Cambridge, 2012-01-12)
    • 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 ...
    • Open access and the Chemical Semantic Web 

      Murray-Rust, Peter (2005-04-23)
      CINF 34: Open access and the Chemical Semantic Web Peter Murray-Rust, Unilever Centre for Molecular Informatics, University of Cambridge, University Chemical Laboratory, Lensfield Road, CB2 1EW Cambridge, United Kingdom, ...
    • Open Bibliography 

      Murray-Rust, Peter; Pollock, Rufus; MacGillivray, Mark; O'Steen, Ben; Waites, William (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      More research is published currently than can be understood or followed by a researcher without the aid of a computer. We need Open shareable information on research publications, an Open Bibliography, to build the services ...
    • Open Bibliography for Science, Technology, and Medicine 

      Jones, Richard; MacGillivray, Mark; Murray-Rust, Peter; Pitman, Jim; Sefton, Peter; O'Steen, Ben; Waites, William (2011-10-14)
      Abstract The concept of Open Bibliography in science, technology and medicine (STM) is introduced as a combination of Open Source tools, Open specifications and Open bibliographic data. An Openly searchable and navigable ...
    • Open Bibliography for Science, Technology, and Medicine 

      Jones, Richard; MacGillivray, Mark; Murray-Rust, Peter; Pitman, Jim; Sefton, Peter; O'Steen, Ben; Waites, William (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      The concept of Open Bibliography in science, technology and medicine (STM) is introduced as a combination of Open Source tools, Open specifications and Open bibliographic data. An Openly searchable and navigable network ...
    • Open Content Mining 

      Murray-Rust, Peter (2012-09-24)
      Abstract— We present evidence that content-mining of scholarly articles is now technically feasible and highly valuable both. However researchers and information technologist are blocked by legal and contractual barries ...
    • Open Data In Science 

      Murray-Rust, Peter (2008-01-05)
      Open Data (OD) is an emerging term in the process of defining how scientific data may be published and re-used without price or permission barriers. Scientists generally see published data as belonging to the scientific ...