Biomedical Data and Deep Learning Computational Models for Predicting Compound-Protein Relations

The identification of compound-protein relations (CPRs), which includes compound-protein interactions (CPIs) and compound-protein affinities (CPAs), is critical to drug development. A common method for compound-protein relation identification is the use of in vitro screening experiments. However, the number of compounds and proteins is massive, and in vitro screening experiments are labor-intensive, expensive, and time-consuming with high failure rates. Researchers have developed a computational field called virtual screening (VS) to aid experimental drug development. These methods utilize experimentally validated biological interaction information to generate datasets and use the physicochemical and structural properties of compounds and target proteins as input information to train computational prediction models. At present, deep learning has been widely used in computer vision and natural language processing and has experienced epoch-making progress. At the same time, deep learning has also been used in the field of biomedicine widely, and the prediction of CPRs based on deep learning has developed rapidly and has achieved good results. The purpose of this study is to investigate and discuss the latest applications of deep learning techniques in CPR prediction. First, we describe the datasets and feature engineering (i.e., compound and protein representations and descriptors) commonly used in CPR prediction methods. Then, we review and classify recent deep learning approaches in CPR prediction. Next, a comprehensive comparison is performed to demonstrate the prediction performance of representative methods on classical datasets. Finally, we discuss the current state of the field, including the existing challenges and our proposed future directions. We believe that this investigation will provide sufficient references and insight for researchers to understand and develop new deep learning methods to enhance CPR predictions.