Skip to main content

Thank you for visiting nature.com. You are using a browser version with limited support for CSS. To obtain the best experience, we recommend you use a more up to date browser (or turn off compatibility mode in Internet Explorer). In the meantime, to ensure continued support, we are displaying the site without styles and JavaScript.

Virtual libraries

The ‘Big Bang’ of the chemical universe

Modern drug discovery relies upon intelligent exploration of ‘in stock’ and ‘on demand’ virtual libraries of compounds. A comparative analysis highlights the explosive expansion of accessible chemical space and also reveals challenges and opportunities arising for computational drug discovery.

This is a preview of subscription content, access via your institution

Access options

Rent or buy this article

Prices vary by article type

from$1.95

to$39.95

Prices may be subject to local taxes which are calculated during checkout

Fig. 1: Expansion trajectory for the ZINC library.

References

  1. Wong, C. H. et al. Biostatistics 20, 273–286 (2019).

    Article  PubMed  Google Scholar 

  2. Wouters, O. J. et al. JAMA 323, 844–853 (2020).

    Article  PubMed  PubMed Central  Google Scholar 

  3. Warr, W. A. et al. J. Chem. Inf. Model. 62, 2021–2034 (2022).

    Article  CAS  PubMed  Google Scholar 

  4. eMolecules. Introducing eXplore—a new trillion-sized chemical space by eMolecules; https://go.nature.com/3ULzKZC (2022).

  5. Tingle, B. et al. Preprint at https://doi.org/10.26434/chemrxiv-2022-82czl (2022).

  6. Cerón-Carrasco, J. P. ChemMedChem 17, e202200278 (2022).

    PubMed  PubMed Central  Google Scholar 

  7. Lowe, D. Virtual screening for coronavirus protease inhibitors: a waste of good electrons? https://go.nature.com/3PiHi52 (2022).

  8. Lyu, J. et al. Nat. Chem. Biol. https://doi.org/10.1038/s41589-022-01234-w (2022).

    Article  Google Scholar 

  9. Ban, F. et al. J. Chem. Inf. Model. 57, 1018–1028 (2017).

    Article  CAS  PubMed  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Artem Cherkasov.

Ethics declarations

Competing interests

The author declares no competing interests.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Cherkasov, A. The ‘Big Bang’ of the chemical universe. Nat Chem Biol 19, 667–668 (2023). https://doi.org/10.1038/s41589-022-01233-x

Download citation

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1038/s41589-022-01233-x

Search

Quick links

Nature Briefing

Sign up for the Nature Briefing newsletter — what matters in science, free to your inbox daily.

Get the most important science stories of the day, free in your inbox. Sign up for Nature Briefing