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ADvisor: An Open-Source Tool for Applicability Domain Definition and Optimization in Molecular Predictive Modeling.

Lisa Piazza1, Clarissa Poles2,3, Giulia Bononi1

  • 1Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.

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Summary

Applicability Domain (AD) methods for in silico chemical safety models were benchmarked. A new, adaptable tool called ADvisor was developed to improve model reliability and regulatory compliance.

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Area of Science:

  • Computational toxicology
  • Cheminformatics
  • Regulatory science

Background:

  • Applicability Domain (AD) is crucial for reliable in silico chemical safety assessments.
  • Current generic AD strategies lack specificity, limiting scientific robustness and regulatory trust.
  • Existing methods often use proprietary tools, hindering transparency and adaptability.

Purpose of the Study:

  • To systematically benchmark existing Applicability Domain (AD) methods for regression models.
  • To address limitations of current AD strategies by optimizing a regulatory-accepted approach using open-source tools.
  • To develop a novel, modular tool (ADvisor) for adaptive AD assessment.

Main Methods:

  • Benchmarking of established AD methods on OECD-compliant regression models.
  • Reimplementation and optimization of a regulatory-accepted AD approach using open-source software.
  • Development of ADvisor, a modular tool for evaluating and comparing AD strategies.

Main Results:

  • The optimized AD approach demonstrated robust predictive ability, outperforming traditional QSAR methods.
  • The reimplemented method showed enhanced flexibility, reproducibility, and predictive accuracy.
  • No single AD strategy proved universally superior across all tested scenarios.

Conclusions:

  • A model-adaptive AD assessment is essential for robust in silico safety evaluations.
  • ADvisor provides a flexible, transparent, and broadly applicable solution for selecting appropriate AD strategies.
  • The developed tool promotes scientific rigor and regulatory compliance in chemical safety assessment.