DeepFusion: A deep learning based multi-scale feature fusion method for predicting drug-target interactions.

Abstract

Predicting drug-target interactions (DTIs) is essential for both drug discovery and drug repositioning. Recently, deep learning methods have achieved relatively significant performance in predicting DTIs. Generally, it needs a large amount of approved data of DTIs to train the model, which is actually tedious to obtain. In this work, we propose DeepFusion, a deep learning based multi-scale feature fusion method for predicting DTIs. To be specific, we generate global structural similarity feature based on similarity theory, convolutional neural network and generate local chemical sub-structure semantic feature using transformer network respectively for both drug and protein. Data experiments are conducted on four sub-datasets of BIOSNAP, which are 100%, 70%, 50% and 30% of BIOSNAP dataset. Particularly, using 70% sub-dataset, DeepFusion achieves ROC-AUC and PR-AUC by 0.877 and 0.888, which is close to the performance of some baseline methods trained by the whole dataset. In case study, DeepFusion achieves promising prediction results on predicting potential DTIs in case study.