Now showing items 1-4 of 4

    • Computational Chemistry Robots 

      Townsend, Joseph A; Murray-Rust, Peter; Tyrrell, Simon M; Zhang, Yong (2005-09)
      Millions of compounds are now Openly available (e.g. PubChem) and we describe the automatic computation of their geometries and properties. Using completely automatic procedures, based on modular components and workflow ...
    • 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 ...
    • 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 ...
    • The semantic architecture of the World-Wide Molecular Matrix (WWMM) 

      Murray-Rust, Peter; Adams, Sam E.; Downing, Jim; Townsend, Joe A.; Zhang, Yong (2011-10-14)
      Abstract 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 ...