Small molecule drug and biotech drug interaction prediction based on multi-modal representation learning

Drug-drug interactions (DDIs) occur when two or more drugs are taken simultaneously or successively. Early detection of adverse drug interactions can be essential in preventing medical errors and reducing healthcare costs. Many computational methods already predict interactions between small molecule drugs (SMDs). As the number of biotechnology drugs (BioDs) increases, so makes the threat of interactions between SMDs and BioDs. However, few computational methods are available to predict their interactions.

Considering the structural specificity and relational complexity of SMDs and BioDs, a novel multi-modal representation learning method called Multi-SBI is proposed to predict their interactions. First, multi-modal features are used to adequately represent the heterogeneous structure and complex relationships of SMDs and BioDs. Second, an undersampling method based on Positive-unlabeled learning (PU-sampling) is introduced to obtain negative samples with high confidence from the unlabeled data set. Finally, both learned representations of SMD and BioD are fed into DNN classifiers to predict their interaction events. In addition, we also conduct a retrospective analysis.

Our proposed multi-modal representation learning method can extract drug features more comprehensively in heterogeneous drugs. In addition, PU-sampling can effectively reduce the noise in the sampling procedure. Our proposed method significantly outperforms other state-of-the-art drug interaction prediction methods. In a retrospective analysis of DrugBank 5.1.0, 14 out of the 20 predictions with the highest confidence were validated in the latest version of DrugBank 5.1.8, demonstrating that Multi-SBI is a valuable tool for predicting new drug interactions through effectively extracting and learning heterogeneous drug features.