Advantages of Custom Compound Screening Sets

Custom compound libraries greatly improve screening campaign results. For example, when building a custom compound library design, we can assemble screening sets to maximize structural diversity when little is known about the target. We can also design screening sets that focus on a specific protein target or family, a desired therapeutic area, route of administration, or combinations thereof. Using an array of industry standard and proprietary software, including structure- and ligand-based virtual screening, statistical model generation, physicochemical property distribution and similarity/substructure searching, our team can create a library that best suits your needs.

Custom Compound Library Design Delivers Flexibility

Charles River provides flexibility in the choice of compounds for screening the compound library design team provide guidance, chemoinformatics capabilities and computational virtual screening services in the selection of compounds for screening.
Charles River’s CADD team can provide guidance, chemoinformatics capabilities and computational virtual screening services in the selection of compounds for screening.

The chemical space around resulting screening hits can be rapidly explored utilizing our proprietary hit expansion software tools to generate a robust SAR platform on which to confidently base a medicinal chemistry program.

Compound Library Design Computational Methodologies

  • Structure-based virtual screening from crystal structures or homology models
  • Ligand-based virtual screening based on known active compounds
  • Similarity/substructure searching around known active compounds
  • Statistical/categorical model generation based around known active compounds
  • Physicochemical property-driven selections

Application of Computational Tools and Techniques to Library Design

Charles River applies a customized approach using our scientific experience and our extensive screening libraries, offering a tailored solution to suit your requirements and budget.

This webinar describes a knowledge-based approach to designing chemical compound libraries, which may yield benefits in hit identification programs such as enabling smaller, more targeted screens and more viable, higher quality hits.
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Customize Your Library

Frequently Asked Questions (FAQs) About Custom Compound Library Design