Analysis of structure–activity and structure–mechanism relationships among thyroid stimulating hormone receptor binding chemicals by leveraging the ToxCast library
Ajaya Kumar Sahoo, Shanmuga Priya Baskaran, Nikhil Chivukula, Kishan Kumar, Areejit Samal · RSC Advances · 2023
the SAS map approach. Subsequently, by leveraging ToxCast mechanism of action (MOA) annotations for chemicals common to both TSHR agonist and TSHR antagonist datasets, we identified 3 chemical pairs as strong MOA-cliffs and 19 chemical pairs as weak MOA-cliffs. In conclusion, the insights from this systematic investigation of the TSHR binding chemicals are likely to inform ongoing efforts towards development of better predictive toxicity models for characterization of the chemical exposome.