Drug–target interactions prediction based on similarity graph features extraction and deep learning

Identifying drug–target interactions (DTIs) is a critical step in both drug repositioning. The labor-intensive, time-consuming, and costly nature of classic DTI laboratory studies makes it imperative to create efficient computer algorithms to forecast possible DTIs. However, current computational approaches that predict potential drug–target interactions (DTIs) suffer from some limitations, like finding the best similarity measures or negative samples, and thus require substantial performance improvement. This study proposes an integrated approach based on feature representation and deep learning to predict DTIs. We extract the relevant features of drugs and proteins from heterogeneous networks using graph mining techniques. The proposed approach constructs a heterogeneous graph from the known drug–protein interactions, protein–protein, and drug–drug similarities. Then applying two feature extraction techniques to extract the features, then utilizing these features in training a deep learning model to predict the potential DTIs. Also, a novel algorithm is proposed to find the negative samples based on the drug and protein similarity matrices. Four Benchmark datasets are used to evaluate the proposed approach. Our approach achieves the highest AUC (area under the ROC curve) across all datasets (0.98) with around 2% increases over the existing methods. Experimental results demonstrate that our proposed approach outperforms the baseline methods in predicting DTI, and our negative sample-identifying algorithm could be established as a competitive solution. © The Author(s), under exclusive licence to Springer-Verlag London Ltd., part of Springer Nature 2024.