Rethinking Drug Repositioning and Development with Artificial Intelligence, Machine Learning, and Omics

Abstract Pharmaceutical industry and the art and science of drug development are sorely in need of novel transformative technologies in the current age of digital health and artificial intelligence (AI). Often described as game-changing technologies, AI and machine learning algorithms have slowly but surely begun to revolutionize pharmaceutical industry and drug development over the past 5 years. In this expert review, we describe the most frequently used machine learning algorithms in drug development pipelines and the -omics databases well poised to support machine learning and drug discovery. Subsequently, we analyze the emerging new computational approaches to drug discovery and the in silico pipelines for drug repositioning and the synergies among -omics system sciences, AI and machine learning. As with system sciences, AI and machine learning embody a system scale and Big Data driven vision for drug discovery and development. We conclude with a future outlook on the ways in which machine learning approaches can be implemented to buttress and expedite drug discovery and precision medicine. As AI and machine learning are rapidly entering pharmaceutical industry and the art and science of drug development, we need to critically examine the attendant prospects and challenges to benefit patients and public health.