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Assessing the impact of generative AI on medicinal chemistry

Nature Biotechnology volume 38, pages 143–145 (2020)Cite this article

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To the Editor — The profound challenges of drug discovery, coupled with the societal importance of the task, make it imperative that we investigate novel, creative methods that improve our abilities to design new medicines. In recent years, attempts at developing and deploying a wide range of computational methods to support drug discovery have accelerated—sometimes with extraordinary claims made about their significance. Novel computational approaches require rigorous evaluation to determine their true utility in real-world drug discovery settings. Sadly, novel methods often are disclosed without sufficient documentation, making it difficult or impossible to carry out such an objective evaluation.

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Fig. 1: Comparison of compound 1 and two related inhibitors.

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Authors and Affiliations

  1. Relay Therapeutics, Cambridge, MA, USA

    W. Patrick Walters & Mark Murcko

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  1. W. Patrick Walters
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  2. Mark Murcko
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Correspondence to W. Patrick Walters.

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W.P.W. is employed by, and M.M. is a member of the Board of Diretors of, Relay Therapeutics.

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Walters, W.P., Murcko, M. Assessing the impact of generative AI on medicinal chemistry. Nat Biotechnol 38, 143–145 (2020). https://doi.org/10.1038/s41587-020-0418-2

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