The application of artificial intelligence to accelerate G protein-coupled receptor drug discovery

Anh T.N. Nguyen, Diep T.N. Nguyen, Huan Yee Koh, Jason Toskov, William MacLean, Andrew Xu, Daokun Zhang, Geoffrey I. Webb, Lauren T. May, Michelle L. Halls

Research output: Journal PublicationReview articlepeer-review

6 Citations (Scopus)


The application of artificial intelligence (AI) approaches to drug discovery for G protein-coupled receptors (GPCRs) is a rapidly expanding area. Artificial intelligence can be used at multiple stages during the drug discovery process, from aiding our understanding of the fundamental actions of GPCRs to the discovery of new ligand-GPCR interactions or the prediction of clinical responses. Here, we provide an overview of the concepts behind artificial intelligence, including the subfields of machine learning and deep learning. We summarise the published applications of artificial intelligence to different stages of the GPCR drug discovery process. Finally, we reflect on the benefits and limitations of artificial intelligence and share our vision for the exciting potential for further development of applications to aid GPCR drug discovery. In addition to making the drug discovery process “faster, smarter and cheaper,” we anticipate that the application of artificial intelligence will create exciting new opportunities for GPCR drug discovery.

Original languageEnglish
JournalBritish Journal of Pharmacology
Publication statusAccepted/In press - 2023
Externally publishedYes


  • artificial intelligence
  • deep learning
  • drug discovery
  • G protein-coupled receptor
  • machine learning

ASJC Scopus subject areas

  • Pharmacology


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