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Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
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Advances in genomics have profoundly influenced drug discovery by increasing both the speed and accuracy of pharmaceutical development. Pharmacogenomics, which examines how genetic variation influences drug response, facilitates the identification of novel therapeutic targets and enables patient stratification for personalized treatment. These strategies contribute to improved drug efficacy, minimized adverse effects, and more efficient clinical trial design.Mapping genetic differences...
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Genetic polymorphism in drug metabolism is crucial to the inter-individual variability observed in drug responses. Drug metabolism primarily involves the chemical modification of drugs and other xenobiotics to enhance their elimination by increasing their polarity. Two main classes of enzymes mediate this biotransformation process: Phase I enzymes, primarily cytochrome P450s, catalyze oxidation and reduction reactions, while other enzymes, such as esterases, mediate hydrolysis, and Phase II...
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Related Experiment Video

Updated: Feb 27, 2026

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Can Untargeted Metabolomics Be Utilized in Drug Discovery/Development?

Gary W Caldwell1, Gregory C Leo1

  • 1Janssen Research and Development, 1400 Welsh and McKean Roads, Spring House, PA 19477. United States.

Current Topics in Medicinal Chemistry
|July 8, 2017
PubMed
Summary
This summary is machine-generated.

Untargeted metabolomics aids drug discovery by identifying targets, biomarkers, and toxicity. This approach helps reduce attrition rates in pharmaceutical development.

Keywords:
ClinicalDrug DiscoveryFluxFootprintingGC/MSLC/MSMetabolomeMetabolomicsMultivariate.NMRPlatform ComparisonPreclinicalTargetedUnivariateUntargeted

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Area of Science:

  • Pharmacology
  • Biochemistry
  • Drug Discovery

Background:

  • High attrition rates in drug discovery and development pose significant challenges to the pharmaceutical industry.
  • Untargeted metabolomics offers a powerful analytical strategy to address these challenges.

Purpose of the Study:

  • To review the practical value of untargeted metabolomics in advancing drug candidates.
  • To highlight its role in target identification, biomarker selection, efficacy assessment, and toxicity prediction.

Main Methods:

  • Overview of pharmaceutical and metabolomics workflows.
  • Review and discussion of the pros and cons of key workflow components.
  • Illustration using literature examples (2010-2016).

Main Results:

  • Untargeted metabolomics can identify novel therapeutic targets and validate existing ones.
  • It facilitates the selection of translational metabolite biomarkers for drug development.
  • Metabolite signatures can elucidate drug efficacy mechanisms and predict toxicity.

Conclusions:

  • Untargeted metabolomics provides critical decision-making value throughout the drug discovery and preclinical development process.
  • Its integration can improve the efficiency and success rate of bringing new drugs to market.
  • This approach supports the identification of novel targets, biomarkers, and understanding of drug action and safety.