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Abstract

<jats:p>Absorption, distribution, metabolism, excretion and toxicity (ADMET) measurements are often reported only as upper or lower bounds because an assay does not resolve activity beyond its tested concentration range. These inequality­labelled observations contain useful directional information, yet dropping them loses signal and threshold substitution changes the regression target. Interval likelihoods retain the information but provide no direct control over the extent to which censored observations influence exact­value fitting. We introduce CensorADMET, which minimises an exact­label objective with an exact­only prediction anchor while targeting a prespecified aggregate probability­deficit budget for censored intervals. Across ChEMBL 36 inhibition cohorts evaluated under chemical and assay­provenance shifts, the primary anchored satisficing setting reduced one­sided bound violations by 0.15–0.29 with a median exact­label MAE cost of at most 0.04 p­units. Plain Tobit interval likelihood achieved larger violation reduc­ tions but larger MAE costs; concentration­space AFT provided a competitive fixed operating point but no tunable deficit target. The same trade­off was observed under simultaneous assay­and­ scaffold shift and was directionally consistent in an exploratory cohort of solubility, clearance, and half­life measurements. CensorADMET therefore allows practitioners to specify and audit a model­implied censor­consistency target rather than accept the operating point induced by an unweighted interval likelihood or indirectly selected loss weight. Scientific Contribution. CensorADMET introduces a constrained censored­regression objective whose user­specified aggregate probability­deficit budget parametrises a targeted accuracy–con­ sistency operating point. It evaluates this budget­targeted control across natural censoring and chemical and assay­provenance shifts, separating bound consistency from exact­value accuracy, uncertainty calibration, and hidden­value recovery.</jats:p>

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Keywords

target interval censoradmet operating point

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