New Perspectives on Machine Learning in Drug Discovery

Abstract

Artificial intelligence methods, in particular, machine learning, has been playing a pivotal role in drug development, from structural design to the clinical trial. This approach is harnessing the impact of computer-aided drug discovery due to large available data sets for drug candidates and its new and complex manner of information interpretation to identify patterns for the study scope. In the present review, recent applications related to drug discovery and therapies are assessed, and limitations and future perspectives are analyzed.

Keywords: ADMET; Machine learning; artificial intelligence; drug design.; drug repurposing; personalized medicine; synthesis planning; virtual screening.