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Related Concept Videos

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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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Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System
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Evaluating the performance of drug-repurposing technologies.

James Schuler1, Zackary Falls1, William Mangione1

  • 1Department of Biomedical Informatics, Jacobs School of Medicine and Biomedical Sciences, University at Buffalo, Buffalo, NY, USA.

Drug Discovery Today
|August 17, 2021
PubMed
Summary

Drug-repurposing technologies require standardized performance evaluations for scientific merit. Our study compares these metrics using the Computational Analysis of Novel Drug Opportunities (CANDO) platform to improve drug discovery efficiency.

Keywords:
Area under the curveBiomedical InformaticsComputational drug repositioningComputational drug repurposingDrug repositioningDrug repurposingNormalized discounted cumulative gainPerformance evaluationPerformance metricsValidation

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Area of Science:

  • Computational drug discovery
  • Pharmacology
  • Bioinformatics

Background:

  • Drug repurposing technologies are advancing rapidly.
  • Lack of consensus in performance evaluation hinders comparability and validation of drug repurposing predictions.
  • Standardized metrics are crucial for determining scientific merit and clinical translation.

Purpose of the Study:

  • To review and compare performance evaluation measures for drug-repurposing technologies.
  • To illustrate the benefits, drawbacks, and limitations of different evaluation metrics.
  • To promote robust cross-platform comparability in drug repurposing research.

Main Methods:

  • Review of existing performance evaluation measures for drug-repurposing technologies.
  • Comparative analysis using version 2 of the Computational Analysis of Novel Drug Opportunities (CANDO) platform.
  • Illustration of metric utility through case examples.

Main Results:

  • Identified key performance evaluation metrics and their characteristics.
  • Demonstrated the impact of different metrics on assessing drug repurposing technology performance.
  • Highlighted the necessity of standardized evaluation for reliable predictions.

Conclusions:

  • Standardized performance evaluation is essential for advancing drug repurposing.
  • Utilizing diverse metrics enhances the reliability and comparability of repurposing technologies.
  • Improved evaluation methods can accelerate drug discovery and development, reducing time and cost.