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Cheminformatics Collection Training

Overview and Audience

The Cheminformatics collection training focuses various components in the Pipeline Pilot Chemistry collection.  The components are reviewed by examining their parameters, and discussing the incorporated scientific algorithms.  Exercises throughout the course demonstrate various uses of the collection such as physical property calculation, library enumeration, clustering, SAR analysis, and MCSS.  These functionalities can be used to build protocols triage screening results, generate / evaluate / prioritize synthetic targets, and many other useful applications.   

This course is a full-day class.

On completion of the workshop attendees should have the ability to modify and create complex protocols utilizing Pipeline Pilot’s wide variety of scientific functionality.

Sample Agenda

  • Calculation of molecular properties
  • Molecular manipulation
  • Molecular Fingerprints
  • Standardize Molecule
  • Chemical reactions
  • Enumeration
    • Scaffold based
    • Reaction based
  • Tanimoto Similarity searching
  • Clustering
  • SAR analysis
  • MCSS

Optional modules:

  • pKa and LogD
  • Enumerating tautomers and stereochemistry
  • Bioistosteres

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