Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges.

Journal: Methods in molecular biology (Clifton, N.J.)
Published Date: Jan 1, 2022

Abstract

Artificial intelligence (AI) has undergone rapid development in recent years and has been successfully applied to real-world problems such as drug design. In this chapter, we review recent applications of AI to problems in drug design including virtual screening, computer-aided synthesis planning, and de novo molecule generation, with a focus on the limitations of the application of AI therein and opportunities for improvement. Furthermore, we discuss the broader challenges imposed by AI in translating theoretical practice to real-world drug design; including quantifying prediction uncertainty and explaining model behavior.

Authors

  • Morgan Thomas
    Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK.
  • Andrew Boardman
    Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK.
  • Miguel Garcia-Ortegon
    Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK.
  • Hongbin Yang
    Shanghai Key Laboratory of New Drug Design , School of Pharmacy , East China University of Science and Technology , Shanghai 200237 , China . Email: gxliu@ecust.edu.cn ; Email: ytang234@ecust.edu.cn ; ; Tel: +86-21-64250811.
  • Chris de Graaf
    Computational Chemistry, Sosei Heptares, Cambridge, UK.
  • Andreas Bender
    Centre for Molecular Informatics, Yusuf Hamied Department of Chemistry, University of Cambridge UK ab454@cam.ac.uk.

Keywords

External Resources

Popular Topics
Recent Journals