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Applicability Analysis of Assessment Methods for Morphological Parameters of Corroded Steel Bars
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Applicability domain: towards a more formal definition.

T Hanser1, C Barber1, J F Marchaland1

  • 1a Research Group, Lhasa Limited (UK) , Leeds , UK.

SAR and QSAR in Environmental Research
|November 10, 2016
PubMed
Summary

Applicability domain (AD) in quantitative structure-activity relationship (QSAR) modeling is crucial for safety assessment. This study breaks down AD into three sub-domains to clarify and formalize its definition for better model comparison.

Keywords:
Applicability domainQSARTARDISconfidence modellingdecision domainmachine learning

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Area of Science:

  • Computational chemistry
  • Toxicology
  • Cheminformatics

Background:

  • Applicability domain (AD) is vital in quantitative structure-activity relationship (QSAR) modeling for human safety assessment.
  • Current AD methods lack a unified definition, causing confusion and hindering model comparison.
  • The diversity of AD techniques complicates assessing model adequacy and prediction confidence.

Purpose of the Study:

  • To deconstruct the monolithic concept of Applicability Domain (AD) into distinct sub-domains.
  • To clarify, formalize, and extend the definition of AD.
  • To propose a framework for a unified AD definition in the QSAR community.

Main Methods:

  • Conceptual analysis of existing AD methodologies.
  • Decomposition of AD into model, prediction, and decision levels.
  • Development of a novel framework for AD assessment.

Main Results:

  • Demonstrated that AD is not a singular concept but comprises three distinct sub-domains.
  • Established a framework to assess confidence at the model, prediction, and decision levels.
  • Provided a foundation for a standardized AD definition.

Conclusions:

  • A clear, formalized, and extended definition of AD is achievable through its sub-domain decomposition.
  • The proposed framework facilitates a common understanding and comparison of AD across different QSAR models.
  • Encourages community-wide convergence towards a unified AD definition for enhanced reliability in safety assessments.