• Elena Fioravanzo

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.

If you want to learn more, kindly book a place for the training course we are organizing with Prof. Mark Cronin in June 2019. Read more.

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.