Quantifying Analogue Suitability for SAR-Based Read-Across Toxicological Assessment.

ABSTRACT: Structure activity relationship (SAR)-based read-across often is an integral part of toxicological safety assessment, and justification of the prediction presents the most challenging aspect of the approach. It has been established that structural consideration alone is inadequate for selecting analogues and justifying their use, and biological relevance must be incorporated. Here we introduce an approach for considering biological and toxicological related features quantitatively to compute a similarity score that is concordant with suitability for a read-across prediction for systemic toxicity. Fingerprint keys for comparing metabolism, reactivity, and physical chemical properties are presented and used to compare these attributes for 14 case study chemicals each with a list of potential

SUBMITTER: Lester C 

PROVIDER: S-EPMC9945175 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature