Mol2Image: an enhanced DDI prediction framework leveraging drug molecular descriptors

Abstract

Drug–drug interactions (DDIs) are a critical safety issue in clinical practice, as they can lead to severe and often unpredictable adverse effects. This risk becomes significantly higher in multi-drug therapies, which are increasingly used in the treatment of complex and chronic diseases such as cancer, cardiovascular disorders, and diabetes. However, identifying DDIs through in vivo studies is costly and time-consuming. In this study, a novel DDI prediction model, Mol2Image, has been proposed that utilizes chemical structure features derived from Simplified Molecular Input Line Entry System (SMILES) representations, including molecular property descriptors and structural fingerprints. The proposed model combines chemical structure information with automated feature learning. Molecular descriptors and structural fingerprints extracted from SMILES representations are converted into visual patterns that capture key chemical characteristics of each drug. These images are then processed by a Convolutional Neural Network (CNN) to learn high-level structural features associated with drug–drug interactions. The model is trained and evaluated using two benchmark DDI datasets: the Drugbank dataset, which consists of 443,046 interactions, and ChCh-Miner, which consists of 48,514 DDIs. Experimental results demonstrate that the proposed model (Mol2Image) achieves competitive performance compared with several state-of-the-art methods. Experimental results demonstrate that the proposed model consistently outperforms existing approaches, achieving accuracies of 0.9608 and 0.9683 using the Drugbank dataset and ChCh-Miner dataset, respectively. Ultimately, Mol2Image provides a highly scalable, strictly structure-centric framework that ensures superior predictive accuracy with minimal computational overhead, operating entirely independently of clinical data.