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Review
. 2022:2390:1-59.
doi: 10.1007/978-1-0716-1787-8_1.

Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges

Morgan Thomas  1 , Andrew Boardman #  1 , Miguel Garcia-Ortegon #  1   2 , Hongbin Yang  1 , Chris de Graaf  3 , Andreas Bender  4
Affiliations
Review

Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges

Morgan Thomas et al. Methods Mol Biol. 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.

Keywords: AI; Artificial intelligence; CASP; Computer-aided synthesis planning; De novo molecule generation; Drug design; Generative models; ML; Machine learning; Model interpretability; Prediction uncertainty; Virtual screening.

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