Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure-Activity Relationships.¶
Netzeva, T. I., Worth, A. P., Aldenberg, T., Benigni, R., Cronin, M. T. D., Gramatica, P., Jaworska, J. S., et al. (2005). Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure-Activity Relationships. ATLA — Alternatives to Laboratory Animals, 33(2), 155-173.
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Primes¶
- Transferability Overclaim
- The compression also organizes the interventions into a stable family. Pre-register the scope — state, before generalizing, the conditions under which the result is being claimed (population, regime, time window, calibration band). Localize before exporting — replicate or re-verify under the new conditions before relying on the original. Build boundary instruments — explicit detectors for "we are now outside the validated envelope," realized as out-of-distribution monitors, off-label warnings, applicability domains, or transferability notes.
This sourceDefines the applicability domain — the boundary instrument flagging when a model is used outside its validated range.
- The compression also organizes the interventions into a stable family. Pre-register the scope — state, before generalizing, the conditions under which the result is being claimed (population, regime, time window, calibration band). Localize before exporting — replicate or re-verify under the new conditions before relying on the original. Build boundary instruments — explicit detectors for "we are now outside the validated envelope," realized as out-of-distribution monitors, off-label warnings, applicability domains, or transferability notes.
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