Predicting Endocrine Disruption Using Conformal Prediction - A Prioritization Strategy to Identify Hazardous Chemicals with Confidence.

ABSTRACT: Receptor-mediated molecular initiating events (MIEs) and their relevance in endocrine activity (EA) have been highlighted in literature. More than 15 receptors have been associated with neurodevelopmental adversity and metabolic disruption. MIEs describe chemical interactions with defined biological outcomes, a relationship that could be described with quantitative structure-activity relationship (QSAR) models. QSAR uncertainty can be assessed using the conformal prediction (CP) framework, which provides similarity (i.e., nonconformity) scores relative to the defined classes per prediction. CP calibration can indirectly mitigate data imbalance during model development, and the nonconformity scores serve as intrinsic measures of chemical applicability domain assessment during screening. The

SUBMITTER: Sapounidou M 

PROVIDER: S-EPMC9846826 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature