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Related Experiment Videos

Software for automating analysis of encoded combinatorial libraries.

William L Fitch1, Jing J Zhang, Nikhil Shah

  • 1Affymax Research Institute, 4001 Miranda Ave, Palo Alto, CA 94304, USA.

Combinatorial Chemistry & High Throughput Screening
|December 10, 2002
PubMed
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Automated analysis of encoded combinatorial libraries is achieved using integrated software applications. These tools streamline the decoding and structural identification of synthesized compounds, enhancing quality control in drug discovery.

Area of Science:

  • Chemical synthesis
  • Computational chemistry
  • Analytical chemistry

Background:

  • Encoded combinatorial libraries offer a powerful approach for synthesizing large numbers of compounds.
  • Automating the analysis of these libraries is crucial for efficient drug discovery and development.
  • Existing methods for decoding and structural elucidation can be time-consuming and complex.

Purpose of the Study:

  • To describe a suite of applications for automating the analysis of encoded combinatorial libraries.
  • To integrate commercial software with custom applications for streamlined data processing.
  • To enhance the quality control of encoded library synthesis through automated structure verification.

Main Methods:

  • Utilized C/C++, Microsoft Access, and ChemStation macro language for application development.

Related Experiment Videos

  • Developed CodeGen for associating encoding lists with building block information.
  • Implemented Decode for identifying individual beads and pool numbers, integrating chromatography data.
  • Employed Code-to-Structure to generate connection tables for ISIS.
  • Used CAPTURE for analyzing decoded structures and mass spectral data, including isotopic composition and electrospray ionization rules.
  • Developed EIC for extracting predicted single ion chromatograms from LC/MS data.

    • Main Results:

    • Successfully automated the decoding and structural identification of encoded combinatorial libraries.
    • Integrated commercial software (MDL, Oracle, Agilent) with custom applications.
    • Enabled efficient quality control by comparing decoded structures with LC/UV/MS data.
    • Demonstrated the utility of CAPTURE for structure-mass spectrum concordance assessment.

    Conclusions:

    • The described applications provide a robust and automated workflow for analyzing encoded combinatorial libraries.
    • This automated approach significantly improves the efficiency and accuracy of compound identification and quality control.
    • The integrated system facilitates faster progression in drug discovery by accelerating the analysis of synthesized chemical entities.