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Related Concept Videos

Genetic Screens02:46

Genetic Screens

Genetic screens are tools used to identify genes and mutations responsible for phenotypes of interest. Genetic screens help identify individuals or a group of people at risk of developing  genetic diseases and help them with early intervention, targeted therapy, and reproductive options.
Forward genetic screens
Forward or “classical” genetic screens involve creating random mutations in an organism’s DNA using radiation, mutagens, or insertion of additional bases, which result in visible changes...

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Competitive Genomic Screens of Barcoded Yeast Libraries
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Published on: August 11, 2011

Chemotypic coverage: a new basis for constructing screening sublibraries.

Mark Johnson1, Veer Shanmugasundaram, Gordon Bundy

  • 1Pannanugget Consulting, Kalamazoo, Michigan 49006, USA. mark@pannanugget.com

Journal of Chemical Information and Modeling
|May 13, 2009
PubMed
Summary
This summary is machine-generated.

Chemotypes, defined as critical molecular substructures, enhance drug discovery. A focused library using positioned functional groups identified 10 of 12 DHFR inhibitors, demonstrating improved screening efficiency.

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Area of Science:

  • Medicinal Chemistry
  • Drug Discovery
  • Computational Chemistry

Background:

  • Chemotypes represent non-overlapping molecular substructures crucial for lead compound identification.
  • Positioning of substructures within a molecule is key for defining chemotypes.
  • Efficient library design is essential for successful high-throughput screening.

Purpose of the Study:

  • To present chemotypes as a method for selecting critical molecular substructures.
  • To demonstrate the construction and utility of single-coverage sublibraries for drug screening.
  • To illustrate the application of chemotypic logic in generating structure-activity relationship (SAR) data.

Main Methods:

  • Development of chemotypes based on ring systems and functional groups, considering their positions.
  • Creation of efficient single-coverage sublibraries (e.g., 10K library of positioned functional groups).
  • Screening of sublibraries against a target, exemplified by 12 competitive inhibitors of dihydrofolate reductase (DHFR).

Main Results:

  • A 10K single-coverage sublibrary identified 10 out of 12 DHFR inhibitors.
  • The sublibrary also pinpointed all regions of significant biological activity.
  • An a priori enhancement ratio of 4.2 was achieved, indicating improved screening effectiveness.

Conclusions:

  • Chemotype-based sublibrary design significantly enhances the efficiency of drug discovery screening.
  • Positioned functional groups are critical components for constructing effective chemotypic libraries.
  • This approach facilitates the generation of multiscaffold SAR data for lead optimization.