AI's role in pharmaceuticals: Assisting drug design from protein interactions to drug development

Abstract

Developing new pharmaceutical compounds is a lengthy, costly, and intensive process. In recent years, the development of Artificial Intelligence (AI), Machine Learning (ML), and Deep Learning (DL) models has drawn considerable interest in drug discovery. In this review, we discuss recent advances in the field and show how these methods can be leveraged to assist each stage of the drug discovery process. After discussing recent technical progress in the encoding of chemical information via fingerprinting and the emergence of graph-based and generative models, we examine all types of interactions, including drug-target interactions, protein-protein interactions, protein-peptide interactions, and nucleic acid-based interactions. Furthermore, we discuss recent advances enabled by DL models for the prediction of ADMET (Absorption, Distribution, Metabolism, Elimination, Toxicity) properties and of solubility. We also review applications that have emerged in the past two years with the development of models, for instance, on SARS-CoV-2 inhibitors and highlight outstanding challenges.