Graph Neural Network-Based Toxicity Prediction by Integrating Molecular Fingerprints and Knowledge Graph Features.

ABSTRACT: Molecular toxicity prediction plays a crucial role in drug screening and environmental health risk assessment. Traditional toxicity prediction models primarily rely on molecular fingerprints and other structural features, while neglecting the complex biological mechanisms underlying compound toxicity, resulting in limited predictive accuracy, poor interpretability, and reduced generalizability. To address this challenge, this study proposes a novel molecular toxicity prediction framework that integrates knowledge graphs with Graph Neural Networks (GNNs). Specifically, we constructed a heterogeneous toxicological knowledge graph (ToxKG) based on ComptoxAI. ToxKG incorporates data from authoritative databases such as PubChem, Reactome, and ChEMBL, and covers multiple entities and relationshi

SUBMITTER: Xie J 

PROVIDER: S-EPMC12656225 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature