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Automating drug discovery

Nature Reviews Drug Discovery volume 17, pages 97113 (2018) | Download Citation

Abstract

Small-molecule drug discovery can be viewed as a challenging multidimensional problem in which various characteristics of compounds — including efficacy, pharmacokinetics and safety — need to be optimized in parallel to provide drug candidates. Recent advances in areas such as microfluidics-assisted chemical synthesis and biological testing, as well as artificial intelligence systems that improve a design hypothesis through feedback analysis, are now providing a basis for the introduction of greater automation into aspects of this process. This could potentially accelerate time frames for compound discovery and optimization and enable more effective searches of chemical space. However, such approaches also raise considerable conceptual, technical and organizational challenges, as well as scepticism about the current hype around them. This article aims to identify the approaches and technologies that could be implemented robustly by medicinal chemists in the near future and to critically analyse the opportunities and challenges for their more widespread application.

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Acknowledgements

P. Dittrich, A. deMello, Boehringer-Ingelheim Pharma and AstraZeneca contributed photographs of automated discovery devices. The author thanks M. Kossenjans, J. Hiss, P. Schneider, J. B. Brown, J. Kriegl and R. King for stimulating discussions on the future of drug discovery and process automation. The author was financially supported by the Swiss Federal Institute of Technology (ETH) Zurich, the Swiss National Science Foundation (grant numbers: 200021_157190, CR32I2_159737), the European Union Framework Programme for Research and Innovation (Horizon 2020, Marie Skłodowska–Curie ITN grant numbers: 676434 'BIGCHEM', 675555 'AEGIS') and the OPO-Foundation Zurich.

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  1. Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland.

    • Gisbert Schneider

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Competing interests

G.S. is a life science industry consultant and a co-founder of inSili.com LLC, Zurich.

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Correspondence to Gisbert Schneider.

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https://doi.org/10.1038/nrd.2017.232

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