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... Torus™- Introducing Markush Structure Searching in Oracle®
  A Chemistry Cartridge with a Difference!
 
 

Torus is a major new development in cheminformatics software, able to handle both discrete molecules and Markush structures within a single, integrated Oracle database environment. While standard chemistry databases are handled with all the ease and sophistication you would expect, Torus' main strength lies in its ability to store, search and analyse vast combinatorial libraries represented as Markush structures. Further development will enhance the Markush representation to enable the full integration of chemical patent structures.

With its standard SQL interface and having no proprietary data formats or schema, the data cartridge component, Torus:Server, can be deployed wherever chemistry needs to be integrated into an Oracle-based environment. Users of the cartridge may choose to use the freely-available Windows client, Torus:View, which enables exact, substructure and similarity querying of the chemistry, display of results and enumeration of Markush structures on demand.


 
   
A screen shot from Torus:View
   
  Torus - Key Features
 

    • Discrete molecule and Markush structure handling, either as individual or mixed data types;
    • Extensive function set, including overlap analysis and property calculations for Markush structures;
    • Powerful querying based on Daylight SMARTS, with functionality included to convert queries from popular drawing packages, such as ISIS/Draw;
    • Reads & writes most common 3rd-party data formats;
    • Fast structure enumeration on demand;
    • Standard SQL interface with no proprietary data formats or schema;
    • Fast & Scalable, with no quantitative limits to the amount or size of data that can be handled;
    • Easy integration into chemical registration systems and existing workflow systems;
    • Available for Oracle 9i & 10g on Windows, Linux & Solaris;
    • Extensible to patent Markush.
  Torus - Example Applications
  Torus has many potential applications and can be used in the development of any Oracle-based systems requiring chemistry handling and/or Markush structure storage and search. Possible cheminformatics applications include:
    • Electronic laboratory notebooks
    • Virtual high throughput systems
    • Combinatorial library building and analysis
    • Compound registration and inventory systems
  Further Information & Evaluation
  For further details about Torus, or to arrange a free on-site evaluation, please contact us via any of the usual channels - details are on the right. Our technical support team will be happy to guide you through the installation procedure and help with any queries you may have.
 
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