On the application of artificial intelligence in virtual screening.

Journal: Expert opinion on drug discovery
Published Date: Jul 1, 2025

Abstract

INTRODUCTION: Artificial intelligence (AI) has emerged as a transformative tool in drug discovery, particularly in virtual screening (VS), a crucial initial step in identifying potential drug candidates. This article highlights the significance of AI in revolutionizing both ligand-based virtual screening (LBVS) and structure-based virtual screening (SBVS) approaches, streamlining and enhancing the drug discovery process.

Authors

  • Thanawat Thaingtamtanha
    Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario, Canada.
  • Rahul Ravichandran
    Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario, Canada.
  • Francesco Gentile
    Vancouver Prostate Centre, Department of Urologic Sciences, The University of British Columbia, Vancouver, BC V6H 3Z6, Canada.

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