A Fusion Deep Learning Model for Predicting Adverse Drug Reactions Based on Multiple Drug Characteristics.

Artificial intelligence (AI)-assisted prediction of adverse drug reactions (ADRs) has significant potential for improving drug safety and reducing financial costs. Early studies often relied on limited dimensions such as the molecular structure of drugs or interactions with biomolecules. In contrast, integrating these characteristics provides valuable insights into ADR predictions from multiple perspectives, enhancing the comprehensiveness and accuracy of the prediction models. In addition, previous studies have focused on whether a specific adverse drug reaction occurs with a particular drug, ignoring the fact that multiple adverse drug reactions may occur concurrently with a single drug. To address these, we developed a predictor that identifies ADRs early in drug discovery, using a deep learning model designed to fuse multiple drug characteristics. Our approach employed four modules to extract one- and two-dimensional sequence structure information of drug molecules, drug-protein interaction data, and drug similarity. A fusion model integrated these characteristics to predict the precise probability of ADRs. The receiver operating characteristic-area under curve (ROC-AUC), area under precision-recall curve (AUPR), and F1 scores on the benchmark dataset are 0.7002, 0.6619, and 0.6330, respectively. The AUPR is significantly improved compared to the conventional multi-label classifier (from 64.02% to 66.19%). In addition, we compared the results with the state-of-the-art methods on LIU's dataset and the AUPR increased from 34.65% to 68.82%, which shows that our model outperforms them in terms of accuracy and robustness. Ablation experiments further validated the effectiveness of the individual modules. This model accurately predicted the probability of various ADR classes by integrating comprehensive information, thereby offering significant value in enhancing monitoring measures for new drug development and clinical use.