Comprehensive Review of Drug–Drug Interaction Prediction Based on Machine Learning: Current Status, Challenges, and Opportunities

Abstract

Detecting drug−drug interactions (DDIs) is an essential step in drug development and drug administration. Given the shortcomings of current experimental methods, the machine learning (ML) approach has become a reliable alternative, attracting extensive attention from the academic and industrial fields. With the rapid development of computational science and the growing popularity of cross-disciplinary research, a large number of DDI prediction studies based on ML methods have been published in recent years. To give an insight into the current situation and future direction of DDI prediction research, we systemically review these studies from three aspects: (1) the classic DDI databases, mainly including databases of drugs, side effects, and DDI information; (2) commonly used drug attributes, which focus on chemical, biological, and phenotypic attributes for representing drugs; (3) popular ML approaches, such as shallow learning-based, deep learning-based, recommender system-based, and knowledge graph-based methods for DDI detection. For each section, related studies are described, summarized, and compared, respectively. In the end, we conclude the research status of DDI prediction based on ML methods and point out the existing issues, future challenges, potential opportunities, and subsequent research direction.

Predicting the physiological effects of multiple drugs using electronic health record

“…Consequently, understanding the effects of multiple drugs has become critical. In recent years, machine learning models have been developed to predict the effects of taking multiple drugs, often drug-drug interactions (DDIs), by processing various types of information 2,3,4 . DeepDDI 5 and DeepDDI2 6 use SMILES of two input drugs to predict their DDI effects by using deep learning.…”