AiZynth impact on medicinal chemistry practice at AstraZeneca

Jason D. Shields; Rachel Howells; Gillian Lamont; Yin Leilei; Andrew Madin; Christopher E. Reimann; Hadi Rezaei; Tristan Reuillon; Bryony Smith; Clare Thomson; Yuting Zheng; Robert E. Ziegler

doi:10.1039/D3MD00651D

AiZynth impact on medicinal chemistry practice at AstraZeneca†

Jason D. Shields,

*^a Rachel Howells,

^b Gillian Lamont,^b Yin Leilei,^c Andrew Madin,^d Christopher E. Reimann,^a Hadi Rezaei,^a Tristan Reuillon,

^e Bryony Smith,^b Clare Thomson,

^b Yuting Zheng^c and Robert E. Ziegler

^a

Author affiliations

* Corresponding authors

^a Early Oncology R&D, AstraZeneca, 35 Gatehouse Drive, Waltham, MA, USA
E-mail: jason.shields@astrazeneca.com

^b Early Oncology R&D, AstraZeneca, 1 Francis Crick Avenue, Cambridge CB2 0AA, UK

^c Pharmaron Beijing Co., Ltd., 6 Taihe Road BDA, Beijing, P.R. China

^d Discovery Sciences, AstraZeneca, 1 Francis Crick Avenue, Cambridge CB2 0AA, UK

^e Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 Mölndal, Sweden

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 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.

RSC Medicinal Chemistry

AiZynth impact on medicinal chemistry practice at AstraZeneca†

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