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New Software for Industry

 

New Software for Pharmaceutical & Chemical Industries

At present most development within CCPN has been focused upon the analysis and assignment of biological macromolecules, especially for proteins. As part of the new BBSRC funded CCPN grant we have proposed to expand the scope of the CCPN software to cover the requirements of NMR spectroscopists in the pharmaceutical and chemical industries.

Areas that CCPN is considering to make it more suitable to industrial applications include:
  • Easy incorporation of in-house nomenclature and compound libraries
  • For fragment screening, dedicated 1D and ligand-observe functionality
  • For protein screening, improved workflow and protein-observe functionality
  • Flexibility to incorporate multiple spectra for high-throughput screening
  • Tools for small molecule chemical structure elucidation

 

In Analysis v.3 there will be a module for small molecule screening, tailored to the needs of the CCPN industrial partners. This will be designed to analyse large amounts of data with as little user intervention as possible. The screening module will cover the most common screening setups, but the modular design of Analysis will make it possible for users to design custom workflows to cover their specific needs.