DTI-BERT: Identifying Drug-Target Interactions in Cellular Networking Based on BERT and Deep Learning Method

Abstract

Drug–target interactions (DTIs) are regarded as an essential part of genomic drug discovery, and computational prediction of DTIs can accelerate to find the lead drug for the target, which can make up for the lack of time-consuming and expensive wet-lab techniques. Currently, many computational methods predict DTIs based on sequential composition or physicochemical properties of drug and target, but further efforts are needed to improve them. In this article, we proposed a new sequence-based method for accurately identifying DTIs. For target protein, we explore using pre-trained Bidirectional Encoder Representations from Transformers (BERT) to extract sequence features, which can provide unique and valuable pattern information. For drug molecules, Discrete Wavelet Transform (DWT) is employed to generate information from drug molecular fingerprints. Then we concatenate the feature vectors of the DTIs, and input them into a feature extraction module consisting of a batch-norm layer, rectified linear activation layer and linear layer, called BRL block and a Convolutional Neural Networks module to extract DTIs features further. Subsequently, a BRL block is used as the prediction engine. After optimizing the model based on contrastive loss and cross-entropy loss, it gave prediction accuracies of the target families of G Protein-coupled receptors, ion channels, enzymes, and nuclear receptors up to 90.1, 94.7, 94.9, and 89%, which indicated that the proposed method can outperform the existing predictors. To make it as convenient as possible for researchers, the web server for the new predictor is freely accessible at: https://bioinfo.jcu.edu.cn/dtibert or http://121.36.221.79/dtibert/. The proposed method may also be a potential option for other DITs.