New paper on structural similarity and toxicological read-across
The concept of structural similarity has been broadly investigated for application in drug discovery. The application of the same concept to toxicological properties requires a tuning and a selection of the available molecular descriptors to fit for purpose. The study described in this open-access paper investigated the value and concordance of the Tanimoto similarity values calculated using six widely used fingerprints (molecular descriptors) within six toxicological datasets. The results suggest generic fingerprint-derived similarities are likely to be optimally predictive for local datasets, i.e. following sub-categorisation. Thus, for read-across, generic fingerprint-derived similarities are likely to be most predictive after chemicals are placed into categories (or groups), then similarity is calculated within those categories, rather than for a whole chemically diverse dataset.
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Key word: In silico; Molecular fingerprint; Molecular similarity; Read-across; Regulatory acceptance; Tanimoto coefficient; Toxicity
"Molecular fingerprint-derived similarity measures for toxicological read-across: Recommendations for optimal use" read the full paper.