Office of Technology Transfer – University of Michigan

IMassFrag: Metabolite Identification Software

Technology #7009

IiMassFrag: Metabolite Identification Software

Background

IMetabolite identification (MetID) of drug candidates is a critical step in drug discovery and development. MetID can aid medicinal chemists in modifying the metabolic soft spots of a drug candidate in the early stage of drug discovery. Metabolic modification of the compounds may change the pharmacological activity and toxicity of a drug molecule. To reduce the risk of costly clinical-stage attrition, MetID has very important implications for both drug safety and efficacy. MetID typically was performed either using manual analysis based on expert knowledge base or using the combination of metabolism prediction software and mass spectrometry (MS) fragmentation software.

Technology

iMassFrag is a novel method for metabolite identification from tandem mass spectrometry (MS/MS) data. The iMassFrag software is able to identify various unknown metabolites of substrate (such as a drug, xenobiotic) based on measured MS/MS data in seconds, even without metabolism prediction or reference fragmentation pattern. Our application iMassFrag outputs better results than comparable commercial software and has been validated using published data, and it is compatible with normal and high-resolution MS/MS data. iMassFrag is available through a cloud-based application, more functions are currently being updated.

Advantages

  • Fully automate drug metabolite structure elucidation and tandem MS data interpretation
  • Accurately identify metabolite structure from measured MS/MS data
  • Improve identification of unpredicted or mispredicted metabolites of pharmaceutical compounds
  • Compatible with normal and high-resolution tandem MS data from different vendors
  • Provides a user-friendly web interface

Applications

  • Pharmaceutical companies, biotech and academic research labs
  • Drug discovery and development, drug metabolism, xenobiotics metabolism, metabolomics, nutrition, metabolic engineering