Artificial intelligence and automation in computer aided synthesis planning

Thakkar, Amol; Johansson, Simon; Jorner, Kjell; Buttar, David; Reymond, Jean-Louis; Engkvist, Ola (2021). Artificial intelligence and automation in computer aided synthesis planning. Reaction chemistry & engineering, 6(1), pp. 27-51. Royal Society of Chemistry 10.1039/D0RE00340A

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In this perspective we deal with questions pertaining to the development of synthesis planning technologies over the course of recent years. We first answer the question: what is computer assisted synthesis planning (CASP) and why is it relevant to drug discovery and development? We draw a distinction between discovery and development, focusing on their differing requirements. We highlight the need for an automated synthesis platform which chemists can use to augment their workflows and what it entails. The interaction between experimental and computational scientists is emphasized as a key driver in the development of such technologies. Advances in the development and application of algorithms is then covered, drawing a distinction between physics based and statistical or data driven modelling paradigms, their use in, and how they contribute to augmented drug discovery and development. Finally, developments in the coupling of artificial intelligence and automation are discussed. Throughout, we emphasize the need for an inter-disciplinary approach, blurring the distinction between fields in the pursuit of artificial intelligence and automated platforms that can be integrated into chemical workflows.

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