A KNIME Workflow to Assist the Analogue Identification for Read-Across Applied to Aromatase Activity
In this paper an approach to identify analogues for read-across is discussed. This approach is based on three similarities: structural similarity, metabolic similarity, and mechanistic similarity. Structural and metabolic properties are computed using several cheminformatic tools and the workflow is implemented in KNIME.
While tools and approaches to evaluate the structural and the mechanistic similarity are widely available, the well-known OECD QSAR ToolBox offers several profilers for this purpose although not specifically for aromatase activity, the metabolic similarity is a relatively new concept with not yet a well defined method to assess it. There are few examples in the literature of the use of metabolic similarity in the context of read-across and this is one of them. At the end of the paper, some case studies to exemplify the workflow performance and its applicability are discussed.
You can find another example of metabolic similarity applied to read-across here.
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Caballero Alfonso, A. Y.; Chayawan, C.; Gadaleta, D.; Roncaglioni, A.; Benfenati, E.
A KNIME Workflow to Assist the Analogue Identification for Read-Across, Applied to Aromatase Activity.
Molecules 2023, 28 (4), 1832.