QSAR Models Fail Quietly When Applicability Domains Are Treated as Administrative Boundaries
Year: 2024
Type: article
Abstract: Applicability domains are intended to delimit the region in which a quantitative structure–activity relationship model has defensible predictive support. In practice, however, domain assessment is often compressed into an administrative decision: a query compound is classified as inside or outside a boundary, after which the binary label is allowed to stand in for prediction reliability. This Perspective argues that this compression obscures several analytically distinct quantities. Chemical-spa
DOI: 10.51847/9ztnf8mdlh
Authors: Sofía Martínez, Carlos Gómez, Lucia Navarro
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W7220854684