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Updated: Feb 15, 2026

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Ezqsar: An R Package for Developing QSAR Models Directly From Structures.

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  • 1Pharmaceutical Research Center, Pharmaceutical Technology Institute, Mashhad University of Medical Sciences, Mashhad, Iran.

The Open Medicinal Chemistry Journal
|February 2, 2018
PubMed
Summary
This summary is machine-generated.

Ezqsar simplifies Quantitative Structure Activity Relationship (QSAR) modeling by automating key steps, making it accessible for beginners and efficient for experienced researchers in computational chemistry.

Keywords:
CheminformaticsLead optimizationMLRQSARR programming language

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Area of Science:

  • Computational Chemistry
  • Cheminformatics
  • Drug Discovery

Background:

  • Quantitative Structure Activity Relationship (QSAR) modeling presents challenges for novice scientists and is time-intensive for experts.
  • Existing QSAR approaches often lack user-friendliness and efficiency.

Purpose of the Study:

  • To introduce Ezqsar, an R package designed to streamline and enhance the QSAR modeling process.
  • To provide a reliable and accessible tool for building robust QSAR models.

Main Methods:

  • Ezqsar integrates descriptor calculation (using CDK library), removal of highly correlated descriptors, data splitting for training and testing, statistical descriptor selection, and applicability domain investigation.
  • The package ensures a systematic approach to QSAR model development.

Main Results:

  • The developed QSAR models can predict molecular activities for lead optimization and virtual screening.
  • Model performance is validated through a practical example, demonstrating its predictive power.

Conclusions:

  • Ezqsar is a freely available R package that simplifies QSAR modeling.
  • The package is compatible with Linux and MS-Windows operating systems.