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Mind and machine in drug design

After a difficult start, medicinal chemists are now ready to embrace AI-based methods and concepts in drug discovery, explains Gisbert Schneider.

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Fig. 1: Cartoon representation of the drug design cycle as the interplay of inductive and deductive reasoning.

Jack Burgess.


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I am grateful to the many colleagues, co-workers and students with whom I had the privilege to work on drug design with machine intelligence. This work was financially supported by the Novartis Forschungsstiftung (FreeNovation: AI in Drug Discovery) and the Swiss National Science Foundation (grant no. 205321_182176 to G.S.).

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Correspondence to Gisbert Schneider.

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The author declares a potential financial conflict of interest as consultant to the pharmaceutical industry and co-founder of GmbH, Zurich.

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Schneider, G. Mind and machine in drug design. Nat Mach Intell 1, 128–130 (2019).

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