Pannanugget Consulting
Developing and Promoting Chemotypic Methodologies
Panning for Informational Nuggets
Unorganized data streams overwhelm. Appropriately organized data streams fascinate and enlighten. Massive amounts of structure/activity data stored in relational tables have traditionally been accessed and analyzed using substructure and similarity search and analysis methods. Viewing structures as "patterned key chains" with chemotypes for keys promise new ways and opportunities for characterizing, selecting and organizing structures.

Underlying the new area of chemotypic analysis are chemotypic indices— intuitive and flexible tools for analyzing compound libraries and screening results based on the most fundamental and intuitive structural-feature categories of chemistry ranging from atoms, bonds and functional groups to side chains, ring and bridge systems on up to cyclic systems and molecular structures.

A chemotypic index specifies for each structure the chemotypes in a given feature category. Fully elaborated chemotypes take into account how these structural components are attached and positioned within the parent structure both locally and globally. Chemotypic indices help you:

  • Query structural databases for interesting chemotypes;
  • Browse structures and structure-activity relationships using hierarchical structural orderings;
  • Construct chemotypically diverse sublibraries with excellent chemotypic coverage;
  • Compare proprietary libraries without disclosing the unshared structures and chemotypes;
  • Determine the chemotypic keys that unlock activity in a high-throughput screen.
  • See our downloads for more information and try MeqiLite to see how you can begin using chemotypic indices to better capitalize on the information hidden in your compound libraries and structure-activity data. Or Contact us to discuss how chemotypic indices might help you get a better handle on your compound libraries and structure-activity information.

    Last updated August 30, 2007

    Pannanugget Consulting, 2015 Grand Avenue, Kalamazoo, MI 49006-4308