A KNIME Workflow to Assist the Analogue Identification for Read-Across, Applied to Aromatase Activity.

ABSTRACT: The reduction and replacement of in vivo tests have become crucial in terms of resources and animal benefits. The read-across approach reduces the number of substances to be tested, exploiting existing experimental data to predict the properties of untested substances. Currently, several tools have been developed to perform read-across, but other approaches, such as computational workflows, can offer a more flexible and less prescriptive approach. In this paper, we are introducing a workflow to support analogue identification for read-across. The implementation of the workflow was performed using a database of azole chemicals with in vitro toxicity data for human aromatase enzymes. The workflow identified analogues based on three similarities: structural similarity (StrS), metabolic simila

SUBMITTER: Caballero Alfonso AY 

PROVIDER: S-EPMC9961311 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature