Jul 2026
Toxicological Knowledge-Guided Graph Learning for Interpretable and Generalizable Molecular Toxicity Prediction.
This work introduces Toxicological Knowledge-guided Graph-based Learning (TKGL), a multiview framework that integrates molecular graphs with substructural alerts and biological mechanism information for more accurate, interpretable, and generalizable chemical safety assessment.
Yan-Jing Duan, Woruo Chen, Kun Li et al.
· Journal of Medicinal Chemist... · 0 citations