AiZynth impact on medicinal chemistry practice at AstraZeneca
Jason D. Shields, Rachel L. Howells, Gillian M. Lamont, Yin Leilei, Andrew Madin, Christopher E. Reimann, Hadi Rezaei, Tristan D. Reuillon, Bryony Smith, Clare Thomson, Yuting Zheng, ROBERT E. ZIEGLER · RSC Medicinal Chemistry · 2024
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 programmes. These programmes 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.