Jason D. Shields; Rachel Howells; Gillian Lamont; Yin Leilei; Andrew Madin; Christopher Reimann; Hadi Rezaei; Tristan Reuillon; Bryony Smith; Clare Thomson; Yuting Zheng; Robert E. Ziegler
RSC Med. Chem., 2024
https://doi.org/10.1039/D3MD00651D

Abstract

AstraZeneca chemists have been using the AI retrosynthesis tool AiZynth for three years. In this article, we present seven examples of how medicinal chemists using AiZynth positively impacted their drug discovery programs. These programs run the gamut from early-stage hit confirmation to late-stage route optimisation efforts. We also discuss the different use cases for which AI retrosynthesis tools are best suited.