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.

  • News & Views
  • Published:

Drug discovery

Pulled from a protein's embrace

It is hard to predict how strongly a small molecule will bind to a protein, but this is a crucial goal of computer-aided drug discovery. A new approach models the forcible removal of molecules from a protein's active site.

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

Relevant articles

Open Access articles citing this article.

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

Figure 1: Pulling simulations.

References

  1. Colizzi, F., Perozzo, R., Scapozza, L., Recanatini, M. & Cavalli, A. J. Am. Chem. Soc. 132, 7361–7371 (2010).

    Article  CAS  Google Scholar 

  2. Deng, Y. & Roux, B. J. Phys. Chem. B 113, 2234–2246 (2009).

    Article  CAS  Google Scholar 

  3. Jorgensen, W. L. Acc. Chem. Res. 42, 724–733 (2009).

    Article  CAS  Google Scholar 

  4. Sotomayor, M. & Schulten, K. Science 316, 1144–1148 (2007).

    Article  ADS  CAS  Google Scholar 

  5. Tasdemir, D. et al. J. Med. Chem. 49, 3345–3353 (2006).

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Rights and permissions

Reprints and permissions

About this article

Cite this article

Jorgensen, W. Pulled from a protein's embrace. Nature 466, 42–43 (2010). https://doi.org/10.1038/466042a

Download citation

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1038/466042a

This article is cited by

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