Skip to main content
SpringerLink
Log in

Virtual libraries

The ‘Big Bang’ of the chemical universe

  • News & Views
  • Published:

From Nature Chemical Biology

View current issue Submit your manuscript

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, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

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

  1. Department of Urologic Sciences, University of British Columbia, Vancouver, British Columbia, Canada

    Artem Cherkasov

Authors
  1. Artem Cherkasov
    View author publications

    You can also search for this author in PubMed Google Scholar

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

  • Springer Nature America, Inc.

Search

Navigation