Anna E. Rassabina

From Chemical Scaffold to Predicted Toxicity: A Scaffold-Aware Pipeline for Reliable In Silico Prioritization of Heracleum Furanocoumarins

In silico methods generate numerous toxicity predictions for natural compounds, yet their mutual consistency and transferability to new structures are rarely verified, and the predictions are often taken at face value. Using furanocoumarins of the genus Heracleum as a model class...