This site uses cookies. By continuing to use this site you agree to our use of cookies. To find out more, see our Privacy and Cookies policy.
Skip to the content

Share this

Free weekly newswire

Sign up to receive all our latest news direct to your inbox.

Physics on film

100 Second Science Your scientific questions answered simply by specialists in less than 100 seconds.

Watch now

Bright Recruits

At all stages of your career – whether you're an undergraduate, graduate, researcher or industry professional – can help find the job for you.

Find your perfect job

Physics connect

Are you looking for a supplier? Physics Connect lists thousands of scientific companies, businesses, non-profit organizations, institutions and experts worldwide.

Start your search today


Big data offers biomedical insights

A molecular dynamics simulation of the p53 protein shows stictic acid fitted into the protein’s reactivation pocket

Suits you. This simulation of the p53 protein shows stictic acid fitted into the protein’s “reactivation pocket”. (Courtesy: Özlem Demir)

By Susan Curtis in Baltimore, US

At the 59th annual meeting of the Biophysical Society today, Rommie Amaro of the University of California, San Diego, highlighted the power of computational methods to speed up the discovery of new drugs to treat diseases as diverse as flu and cancer. Amaro focused on a recent project conducted while she was at the University of California, Irvine, to identify compounds that could play a vital role in future anti-cancer drugs by helping to reactive a molecule called p53 that is known to inhibit the formation of cancer cells.

“Using our computational approach, we have discovered more candidate compounds in the last 12 months than in more than 20 years of experiments,” she told a packed auditorium in the “Future of Biophysics” symposium. Amaro pointed out that mutations of p53 are found in half of all human cancers, equivalent to 600,000 new patients every year. “p53 is known as the ‘guardian of the genome’,” she explained. “The mutations cause p53 to become inactive, and in those conditions cancer cells are able to proliferate.”

In some cases, though, p53 has been found to be reactivated, which in turn stops the spread of the cancer. The problem is that no-one knows what switches the p53 back on. “Small-molecule reactivation of p53 is the dream of cancer biologists,” Amaro said.

Amaro’s group has exploited simulations based on molecular dynamics to identify a number of different compounds that could reactivate p53. Computational analysis has also helped to reveal sites within biological molecules to which drug compounds are able to bind.

The success with p53 illustrates how computational and data science will play an increasingly important role in biomedical research. Amaro pointed out that both synchrotrons and electron microscopes have yielded large datasets describing many different biomolecular structures and that if these were made more widely available, they could offer exciting new opportunities for high-throughput computational studies.

Indeed, Amaro co-directs the Drug Design Data Resource, which aims to unlock pharmaceutical data vaults that could be used in computational drug discovery. “We want to open up databanks held by different industrial sources to the wider research community,” she said. “Making these data freely available will help improve computer-aided drug-design methods and accelerate the discovery of new and safer medicines.”

This entry was posted in General and tagged , , . Bookmark the permalink.
View all posts by this author  | View this author's profile


  1. Trackback: Physics Viewpoint | Big data offers biomedical insights

  2. Trackback: Blog -


  • Comments should be relevant to the article and not be used to promote your own work, products or services.
  • Please keep your comments brief (we recommend a maximum of 250 words).
  • We reserve the right to remove excessively long, inappropriate or offensive entries.

Show/hide formatting guidelines

Tag Description Example Output
<a> Hyperlink <a href="">google</a> google
<abbr> Abbreviation <abbr title="World Health Organisation" >WHO</abbr> WHO
<acronym> Acronym <acronym title="as soon as possible">ASAP</acronym> ASAP
<b> Bold <b>Some text</b> Some text
<blockquote> Quoted from another source <blockquote cite="">IOP</blockquote>
<cite> Cite <cite>Diagram 1</cite> Diagram 1
<del> Deleted text From this line<del datetime="2012-12-17"> this text was deleted</del> From this line this text was deleted
<em> Emphasized text In this line<em> this text was emphasised</em> In this line this text was emphasised
<i> Italic <i>Some text</i> Some text
<q> Quotation WWF goal is to build a future <q cite="">
where people live in harmony with nature and animals</q>
WWF goal is to build a future
where people live in harmony with nature and animals
<strike> Strike text <strike>Some text</strike> Some text
<strong> Stronger emphasis of text <strong>Some text</strong> Some text