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 Nature and 54 other Nature Portfolio journals
Get Nature+, our best-value online-access subscription
$29.99 per month
cancel any time
Subscribe to this journal
Receive 12 print issues and online access
$259.00 per year
only $21.58 per issue
Rent or buy this article
Get just this article for as long as you need it
Prices may be subject to local taxes which are calculated during checkout
Wong, C. H. et al. Biostatistics 20, 273–286 (2019).
Wouters, O. J. et al. JAMA 323, 844–853 (2020).
Warr, W. A. et al. J. Chem. Inf. Model. 62, 2021–2034 (2022).
eMolecules. Introducing eXplore—a new trillion-sized chemical space by eMolecules; https://go.nature.com/3ULzKZC (2022).
Tingle, B. et al. Preprint at https://doi.org/10.26434/chemrxiv-2022-82czl (2022).
Cerón-Carrasco, J. P. ChemMedChem 17, e202200278 (2022).
Lowe, D. Virtual screening for coronavirus protease inhibitors: a waste of good electrons? https://go.nature.com/3PiHi52 (2022).
Lyu, J. et al. Nat. Chem. Biol. https://doi.org/10.1038/s41589-022-01234-w (2022).
Ban, F. et al. J. Chem. Inf. Model. 57, 1018–1028 (2017).
The author declares no competing interests.
Rights and permissions
About this article
Cite this article
Cherkasov, A. The ‘Big Bang’ of the chemical universe. Nat Chem Biol (2023). https://doi.org/10.1038/s41589-022-01233-x