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CHORTLES: a method for representing oligomeric and template-based mixtures

M A Siani1, D Weininger, C A James

  • 1Chiron Corporation, Emeryville, California 94608, USA.

Journal of Chemical Information and Computer Sciences
|November 1, 1995
PubMed
Summary
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CHORTLES software represents and searches complex chemical mixtures, aiding drug discovery. It efficiently handles oligomers and templates without listing every molecule.

Area of Science:

  • Computational chemistry and cheminformatics
  • Drug discovery and development
  • Organic synthesis and combinatorial chemistry

Background:

  • Drug discovery increasingly utilizes screening of diverse chemical mixtures.
  • Representing and searching these complex mixtures poses significant computational challenges.
  • Existing methods often struggle with the scale and complexity of oligomeric and template-based mixtures.

Purpose of the Study:

  • To introduce CHORTLES, a novel system for representing, storing, and searching chemical mixtures.
  • To develop efficient methods for handling oligomeric and template-based compound libraries.
  • To facilitate the deconvolution of complex mixtures in drug lead discovery.

Main Methods:

  • CHORTLES represents mixtures compactly, avoiding explicit enumeration of individual molecules.

Related Experiment Videos

  • It builds upon the CHUCKLES method, using both monomer sequences and all-atom structures.
  • Two monomer-level searching algorithms and a pictorial representation system are described.

    • Main Results:

    • CHORTLES provides a hierarchical representation of mixtures, submixtures, and individual compounds.
    • The system enables efficient searching of mixtures at the monomer level.
    • A novel pictorial representation aids in describing complex mixture components.

    Conclusions:

    • CHORTLES offers a robust solution for managing and searching large chemical mixtures in drug discovery.
    • The system's hierarchical structure and efficient search capabilities streamline lead identification.
    • The pictorial representation enhances clarity when dealing with diverse monomer sets.