Artificial intelligence streamlines scientific discovery of drug-target interactions.

Abstract

Drug discovery is a complicated process through which new therapeutics are identified to prevent and treat specific diseases. Identification of drug-target interactions (DTIs) stands as a pivotal aspect within the realm of drug discovery and development. The traditional process of drug discovery, especially identification of DTIs, is marked by its high costs of experimental assays and low success rates. Computational methods have emerged as indispensable tools, especially those employing artificial intelligence (AI) methods, which could streamline the process, thereby reducing costs and time consumption and potentially increasing success rates. In this review, we focus on the application of AI techniques in DTI prediction. Specifically, we commence with a comprehensive overview of drug discovery and development, along with systematic prediction and validation of DTIs. We proceed to highlight the prominent databases and toolkits used in developing AI methods for DTI prediction, as well as with methodologies for evaluating their efficacy. We further extend the exploration into three primary types of state-of-the-art AI methods used in DTI prediction, including classical machine learning, deep learning and network-based methods. Finally, we summarize the key findings and outline the current challenges and future directions that AI methods face in scientific drug discovery and development.