Open access
Sep 2026
From Chemical Scaffold to Predicted Toxicity: A Scaffold-Aware Pipeline for Reliable In Silico Prioritization of Heracleum Furanocoumarins
A reproducible computational pipeline that evaluates not the predictions themselves but their reliability of furanocoumarins of the genus Heracleum as a model class of natural products, indicating that the predicted toxicological profile is determined predominantly by molecular structure.
A. Rassabina, V. Safronov, Maxim V. Fedorov
· International Journal of Mol... · 0 citations