A Graph-based QSAR Modeling Pipeline for Predicting In vitro PubChem Assays and In vivo Human Hepatotoxicity: Mechanistic Analysis of Caspase-3/7 Activation
Yamini Chitikela, Chunjiang Zhu, Zhenquan Jia
This paper develops a graph-based QSAR pipeline to predict in vitro Caspase-3/7 activation and in vivo hepatotoxicity, showing improved performance over classical models.
bioRxiv · Sep 22, 2026 · PreprintBioinformatics