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Assessing the impact of generative AI on medicinal chemistry

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

References

  1. Griffen, E. J., Dossetter, A. G., Leach, A. G. & Montague, S. Drug Discov. Today 18, 725–731 (2018).

    Google Scholar 

  2. Vamathevan, J. et al. Nat. Rev. Drug Discov. 18, 463–477 (2019).

    CAS  Article  Google Scholar 

  3. Putin, E. et al. Mol. Pharm. 15, 4386–4397 (2018).

    CAS  Article  Google Scholar 

  4. Segler, M. H. S., Kogej, T., Tyrchan, C. & Waller, M. P. ACS Cent. Sci. 4, 120–131 (2018).

    CAS  Article  Google Scholar 

  5. Jørgensen, P. B., Schmidt, M. N. & Winther, O. Mol. Inform. 37, 1700133 (2018).

    Article  Google Scholar 

  6. Schneider, G. Mol. Inform. 37, 1880131 (2018).

    Article  Google Scholar 

  7. Kadurin, A., Nikolenko, S., Khrabrov, K., Aliper, A. & Zhavoronkov, A. Mol. Pharm. 14, 3098–3104 (2017).

    CAS  Article  Google Scholar 

  8. Dimitrov, T., Kreisbeck, C., Becker, J. S., Aspuru-Guzik, A. & Saikin, S. K. ACS Appl. Mater. Interfaces 11, 24825–24836 (2019).

    CAS  Article  Google Scholar 

  9. Gómez-Bombarelli, R. et al. ACS Cent. Sci. 4, 268–276 (2018).

    Article  Google Scholar 

  10. Weininger, D. J. Chem. Inf. Comput. Sci. 28, 31–36 (1988).

    CAS  Article  Google Scholar 

  11. Schneider, G. & Fechner, U. Nat. Rev. Drug Discov. 4, 649–663 (2005).

    CAS  Article  Google Scholar 

  12. Brown, N., Fiscato, M., Segler, M. H. S. & Vaucher, A. C. J. Chem. Inf. Model. 59, 1096–1108 (2019).

    CAS  Article  Google Scholar 

  13. Polykovskiy, D. et al. Preprint at https://arxiv.org/abs/1811.12823v3 (2018).

  14. Merk, D., Friedrich, L., Grisoni, F. & Schneider, G. Mol. Inform. 37, 1700153 (2018).

    Article  Google Scholar 

  15. Zhavoronkov, A. et al. Nat. Biotechnol. 37, 1038–1040 (2019).

    CAS  Article  Google Scholar 

  16. Colangelo, M. LinkedIn https://www.linkedin.com/pulse/pharmas-alphago-moment-first-time-ai-has-designed-new-colangelo/ (3 September 2019).

  17. Silver, D. et al. Nature 529, 484–489 (2016).

    CAS  Article  Google Scholar 

  18. Gao, M. et al. J. Med. Chem. 56, 3281–3295 (2013).

    CAS  Article  Google Scholar 

  19. Tan, F. H., Putoczki, T. L., Stylli, S. S. & Luwor, R. B. Oncotargets Ther. 12, 635–645 (2019).

    CAS  Article  Google Scholar 

  20. Canning, P. et al. J. Mol. Biol. 426, 2457–2470 (2014).

    CAS  Article  Google Scholar 

  21. Stewart, K. D., Shiroda, M. & James, C. A. Bioorg. Med. Chem. 14, 7011–7022 (2006).

    CAS  Article  Google Scholar 

  22. Hessler, G. & Baringhaus, K. Drug Discov. Today Technol. 7, e263–e269 (2010).

    CAS  Article  Google Scholar 

  23. Leach, A. R. & Lewis, R. A. J. Comput. Chem. 15, 233–240 (1994).

    CAS  Article  Google Scholar 

  24. Stahl, M. & Bajorath, J. J. Med. Chem. 54, 1–2 (2011).

    CAS  Article  Google Scholar 

Download references

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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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