AiZynth impact on medicinal chemistry practice at AstraZeneca
Jason D. Shields, Rachel Howells, Gillian M. Lamont, Yin Leilei, Andrew Madin, Christopher E. Reimann, Hadi Rezaei, Tristan Reuillon, Bryony Smith, Clare Thomson, Yuting Zheng, Robert Ziegler
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.
Topics & Concepts
Retrosynthetic analysisEngineeringExpert opinionChemistryMedicineStereochemistryIntensive care medicineTotal synthesisComputational Drug Discovery MethodsMachine Learning in Materials ScienceCell Image Analysis Techniques