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Development, optimization and implementation of a centralized metabolic soft spot assay.

Anthony A Paiva1, Cheryl Klakouski2, Shu Li1

  • 1Bristol-Myers Squibb R & D, SATT, 5 Research Parkway, Wallingford, CT 06492, USA.

Bioanalysis
|March 25, 2017
PubMed
Summary

A new assay identifies metabolic soft spots in drug candidates, accelerating drug discovery. This method efficiently supports metabolic optimization, mitigating instability and guiding structure-metabolism relationships for faster development.

Keywords:
dual-concentration incubationmetabolic soft spotmetabolic stabilityorthogonal sample poolingsoftware assisted data processing

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Area of Science:

  • Drug Discovery and Development
  • Medicinal Chemistry
  • Pharmacokinetics

Background:

  • High clearance is a significant challenge in drug discovery, often leading to suboptimal drug candidates.
  • Metabolic instability can prematurely terminate promising drug development programs.
  • Efficient identification of metabolic liabilities is crucial for successful drug optimization.

Purpose of the Study:

  • To develop a centralized assay for identifying metabolic soft spots in drug candidates.
  • To provide a high-capacity and rapid turnaround solution for metabolic optimization needs within a drug discovery organization.
  • To support project teams in mitigating drug instability and understanding structure-metabolism relationships.

Main Methods:

  • An integrated quantitative/qualitative approach was employed.
  • Orthogonal sample-pooling methodology and software-assisted structure elucidation were utilized.
  • Major metabolic soft spots were generated in liver microsomes (rodent and human) in batch mode, with kinetics of parent disappearance and metabolite formation determined within one week.

Main Results:

  • A centralized metabolic soft spot identification assay was successfully developed.
  • The assay demonstrated adequate capacity and turnaround time to support organizational metabolic optimization needs.
  • The assay has been implemented and is actively supporting drug discovery projects.

Conclusions:

  • The developed assay effectively identifies metabolic soft spots, a critical step in drug discovery.
  • The assay has a positive impact on discovery project teams by mitigating drug instability.
  • The assay facilitates the establishment of crucial structure-metabolism relationships, guiding medicinal chemistry efforts.