Digital Chemistry

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Introduction

Digital Chemistry is a cheminformatics company basked in the UK that develops toolkits and applications for chemical and pharmaceutical research.[1] BCI is a subsidiary of Digital Chemistry.[1] Products and services distributed by Digital Chemistry include:[2]

  • Torus™ - A suite of cheminformatics software, comprising both client and server-based applications, which enable the handling of Markush structures alongside discrete molecules within an Oracle database environment. Versions include Torus:Server, Torus:View (free Windows client providing rudimentary search and display capabilities), and Torus:Navigator (fully-functional registration client, in development).
  • Software Toolkit components for creating custom applications. The Digital Chemistry Toolkit can integrate with toolkits available from Accelrys and Daylight.[3]
    • Markush Toolkit Components - Allow the rapid analysis of large combinatorial libraries. Designed to calculate properties and perform library analysis without requiring any enumeration until absolutely necessary.[3]
    • Clustering Toolkit Component - Designed to deal with very large datasets in as short a time as possible. A range of different clustering algorithms is available, including parallel implementations for suitable hardware.[3]
    • Diversity Toolkit Component - Exploration of chemical space is assisted by comparative measures of the structural and property diversity of the datasets concerned.[3]
    • Fingerprint and Dictionary Generation Toolkit Component - Allow the generation of binary structure fingerprints and fragment dictionaries from structures held in a number of industry standard formats.[3]
    • MOLSMART Toolkit Component - This allows the conversion of structures or structural queries represented in MDL formats into their equivalent Daylight formats.[3]
  • Web Services that operate as stand-alone systems, and require no third-party infrastructure to operate.[4]
    • Fingerprinting Server - Allows BCI format fingerprints to be generated using any of a number of supplied dictionaries, as well as those generated by customers.[4]
    • Clustering Server - Allows the job of processing many millions of data items to be handled by a dedicated server or server farm.[4]
  • Various consulting services, with a focus on chemical informatics.[5]

Sources

  1. 1.0 1.1 "About Us." Digital Chemistry website, http://www.digitalchemistry.co.uk/aboutus.html. Accessed September 16, 2011.
  2. "Products." Digital Chemistry website, http://www.digitalchemistry.co.uk/products.html. Accessed September 16, 2011.
  3. 3.0 3.1 3.2 3.3 3.4 3.5 "Toolkits." Digital Chemistry website, http://www.digitalchemistry.co.uk/prod_toolkit.html. Accessed September 16, 2011.
  4. 4.0 4.1 4.2 "Web Services." Digital Chemistry website, http://www.digitalchemistry.co.uk/prod_webservices.html. Accessed September 16, 2011.
  5. "Consultancy Services." Digital Chemistry website, http://www.digitalchemistry.co.uk/consulting.html. Accessed September 16, 2011.

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