A Graph Neural Network Approach for Predicting the Lung Carcinogenicity of Single Molecular Compounds

Yunju Song, Sunyong Yoo

http://doi.org/10.5626/JOK.2025.52.6.482

Cancer is one of the major diseases causing millions of deaths worldwide every year, and lung cancer has been recorded as the leading cause of cancer-related deaths in Korea in 2022. Therefore, research on lung cancer-causing compounds is essential, and this study proposes and evaluates a novel approach to predict lung cancer-causing potential using graph neural networks to overcome the limitations of existing machine learning and deep learning methods. Based on SMILES(Simplified Molecular Input Line Entry System) information from the compound carcinogenicity databases CPDB, CCRIS, IRIS and T3DB, the structure and chemical properties of molecules were converted into graph data for training, and the proposed model showed superior prediction performance compared to other models. This demonstrates the potential of graph neural networks as an effective tool for lung cancer prediction and suggests that they can make important contributions to future cancer research and treatment development.