Now showing items 1-11 of 11

    • Ami - The Chemist's Amanuensis 

      Brooks, Brian; Thorn, Adam; Smith, Matthew; Matthews, Peter; Chen, Shaoming; O'Steen, Ben; Adams, Sam et al. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      The Ami project was a six month Rapid Innovation project sponsored by JISC to explore the Virtual Research Environment space. The project brainstormed with chemists and decided to investigate ways to facilitate monitoring ...
    • Capturing Chemistry in XML/CML 

      Townsend, Joseph A; Adams, Sam; Goodman, Jonathan M; Murray-Rust, Peter; Waudby, Chris A (2004-03)
      Chemical Markup Language (CML) is an XML-conformant Schema that describes molecules, spectra, reactions, and computational chemistry. It is capable of capturing the chemistry in a variety of current publications and is ...
    • Chem# - Semantically Enriched Linked Open Chemical Data 

      Adams, Sam; Murray-Rust, Peter; Brooks, Brian; Downing, Jim; Day, Nick (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The problem: Vast quantities of chemical data (e.g. crystal structures, NMR spectra, experimental reports) are generated every day. The majority of this data is never published, and the data that is published is ...
    • 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 ...
    • OSCAR4: a flexible architecture for chemical text-mining 

      Jessop, David M; Adams, Sam; Willighagen, Egon L; Hawizy, Lezan; Murray-Rust, Peter (2011-07-04)
      The Open-Source Chemistry Analysis Routines (OSCAR) software, a toolkit for the recognition of named entities and data in chemistry publications, has been developed since 2002. Recent work has resulted in the separation ...
    • The Quixote Project 

      Adams, Sam; Beke, Tamas; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Thomas, Jens et al. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The Quixote Project is an Open Source, Open Data, international collaboration to develop the infrastructure to organise, share and query computational chemistry data; no centralised structure, internet-based and run entirely ...
    • The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age 

      Adams, Sam; de Castro, Pablo; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Sherwood, Paul et al. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations ...
    • The semantic architecture of the World-Wide Molecular Matrix (WWMM) 

      Murray-Rust, Peter; Adams, Sam; Downing, Jim; Townsend, Joseph A.; Zhang, Y. Y. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      The World-Wide Molecular Matrix (WWMM) is a ten year project to create a peer-to-peer (P2P) system for the publication and collection of chemical objects, including over 250,000 molecules. It has now been instantiated in ...
    • The semantics of Chemical Markup Language (CML): dictionaries and conventions 

      Murray-Rust, Peter; Townsend, Joseph A; Adams, Sam; Phadungsukanan, Weerapong; Thomas, Jens (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      The semantic architecture of CML consists of conventions, dictionaries and units. The conventions conform to a top-level specification and each convention can constrain compliant documents through machine-processing ...
    • The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age 

      Adams, Sam; de Castro, Pablo; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Sherwood, Paul et al. (2011-10-14)
      Abstract Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of ...
    • Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse 

      Carlsson, Lars; Spjuth, Ola; Adams, Sam; Glen, Robert C.; Boyer, Scott (2010-07-01)
      Abstract Background Predicting metabolic sites is important in the drug discovery process to aid in rapid compound optimisation. No interactive tool exists and most of the useful tools are quite expensive. Results Here a ...