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What Counts as External Validation in QSAR Modelling across Scaffolds, Assays, Laboratories, Chemical Series, and Historical Time?

Year: 2025

Type: article

Abstract: External validation is frequently treated as a binary property of quantitative structure–activity relationship models, although evaluation sets can differ from development data along chemically and experimentally distinct dimensions. A holdout may be structurally distant yet generated in the same assay and laboratory, chronologically later yet dominated by familiar chemical series, or externally sourced while retaining substantial analogue overlap. This methodological standards article proposes

Source: International Journal Of Pharmaceutical Research And Allied Sciences

DOI: 10.51847/lcrwzgnvqy

Authors: Mark Anderson, Lisa Wong, Sarah Lee

Institutions: University of Florida Health, University of Florida, National University of Singapore

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: hybrid

OpenAlex ID: W7203606149

FWCI:

Cites: 29

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