Application of Large Language Models in Drug-Induced Osteotoxicity Prediction
Yi-Qi Chen, Tao Yu, Zheng-Qi Song, Chenyu Wang, Jiang-Tao Luo, Yong Liang Xiao, Heng Tong Qiu, Qingqing Wang, Haiming Jin · Journal of Chemical Information and Modeling · 2025
Drug-induced osteotoxicity refers to the harmful effects certain drugs have on the skeletal system, posing significant safety risks. These toxic effects are a key concern in clinical practice, drug development, and environmental management. However, existing toxicity assessment models lack specialized data sets and algorithms for predicting osteotoxicity. In our study, we collected osteotoxic molecules and employed various large language models, including DeepSeek and ChatGPT, alongside traditional machine learning methods to predict their properties. Among these, the DeepSeek R1 and ChatGPT o3 models achieved ACC values of 0.87 and 0.88, respectively. Our results indicate that machine learning methods can assist in evaluating the impact of harmful substances on bone health during drug development, improving safety protocols, mitigating skeletal side effects, and enhancing treatment outcomes and public safety. Furthermore, it highlights the potential of large language models in predicting molecular toxicity and their significance in the fields of health and chemical sciences.