A scheme to evaluate structural alerts to predict toxicity - Assessing confidence by characterising uncertainties.

ABSTRACT: Structure-activity relationships (SARs) in toxicology have enabled the formation of structural rules which, when coded as structural alerts, are essential tools in in silico toxicology. Whilst other in silico methods have approaches for their evaluation, there is no formal process to assess the confidence that may be associated with a structural alert. This investigation proposes twelve criteria to assess the uncertainty associated with structural alerts, allowing for an assessment of confidence. The criteria are based around the stated purpose, description of the chemistry, toxicology and mechanism, performance and coverage, as well as corroborating and supporting evidence of the alert. Alerts can be given a confidence assessment and score, enabling the identification of areas where more

SUBMITTER: Cronin MTD 

PROVIDER: S-EPMC9585125 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature