Featured Research

from universities, journals, and other organizations

Supercomputing research opens doors for drug discovery

Date:
December 27, 2010
Source:
DOE/Oak Ridge National Laboratory
Summary:
A quicker and cheaper technique to scan molecular databases could put scientists on the fast track to developing new drug treatments.

Supercomputers could help speed up the drug discovery process by identifying suitable chemicals (seen as gray spheres) that can dock onto a designated target in the body, such as a protein (seen as red ribbons).
Credit: Image courtesy of DOE/Oak Ridge National Laboratory

A quicker and cheaper technique to scan molecular databases developed at the Department of Energy's Oak Ridge National Laboratory could put scientists on the fast track to developing new drug treatments.

Related Articles


A team led by Jerome Baudry of the University of Tennessee-ORNL Center for Molecular Biophysics adapted a widely used existing software to allow supercomputers such as ORNL's Jaguar to sift through immense molecular databases and pinpoint chemical compounds as potential drug candidates.

The research was published in the Journal of Computational Chemistry as "Task-parallel MPI implementation of Autodock4 for docking of very large databases of compounds using High Performance Super-Computers."

"Our research is the missing link between supercomputers and the huge data available in molecular databases like the Human Genome Project," Baudry said. "We have an avalanche of data available to us, and now we need to translate that data into knowledge."

Such translation is critical for the first stages of drug development, in which researchers look for appropriate chemicals that interact with a target in the body, typically a protein. If the chemical is suitable, it attaches onto the protein and produces a desirable effect in the cell.

But with thousands of known proteins and millions of chemicals as potential drugs, the number of possible combinations is astronomical.

"It is very expensive and time-consuming to measure these interactions experimentally," Baudry said. "But with supercomputers, we can process millions of molecules a day."

The quick and efficient processing of molecules offers scientists an opportunity to take risks on previously unexamined drug candidates, which could lead to diverse and innovative classes of drugs.

"Before, we threw away a lot of information because molecules did not have a preferred profile," Baudry said. "Now, every molecule can be examined without worrying about wasting resources."

The researchers have already started work to launch the research into reality through a new collaboration supported by the National Institutes of Health. The project team plans to put the computational development to work on ORNL supercomputers to look for chemicals that could treat prostate cancer. The research is funded by a NIH Clinical Translational Science Award, which was awarded to Georgetown and Howard Universities and includes ORNL, Med/Star Health and the Washington D.C. Veterans Affairs Medical Center as key partners.

"Our development work is the computational equivalent of building the Saturn V rocket," Baudry said. "Now we want to fly it to the moon."

Funding for the initial development work was provided by ORNL's Laboratory Directed Research and Development program. The University of Tennessee and the Joint UT/ORNL Genome Sciences and Technology graduate program also supported the work. The research team included Barbara Collignon, Roland Schulz and Jeremy Smith of the UT-ORNL Center for Molecular Biophysics. The three researchers as well as Baudry are also affiliated with the University of Tennessee's Department of Biochemistry and Cellular and Molecular Biology.


Story Source:

The above story is based on materials provided by DOE/Oak Ridge National Laboratory. Note: Materials may be edited for content and length.


Cite This Page:

DOE/Oak Ridge National Laboratory. "Supercomputing research opens doors for drug discovery." ScienceDaily. ScienceDaily, 27 December 2010. <www.sciencedaily.com/releases/2010/12/101209164146.htm>.
DOE/Oak Ridge National Laboratory. (2010, December 27). Supercomputing research opens doors for drug discovery. ScienceDaily. Retrieved April 21, 2015 from www.sciencedaily.com/releases/2010/12/101209164146.htm
DOE/Oak Ridge National Laboratory. "Supercomputing research opens doors for drug discovery." ScienceDaily. www.sciencedaily.com/releases/2010/12/101209164146.htm (accessed April 21, 2015).

Share This


More From ScienceDaily



More Health & Medicine News

Tuesday, April 21, 2015

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

Humanoid Robot Can Recognise and Interact With People

Humanoid Robot Can Recognise and Interact With People

Reuters - Innovations Video Online (Apr. 20, 2015) An ultra-realistic humanoid robot called &apos;Han&apos; recognises and interprets people&apos;s facial expressions and can even hold simple conversations. Developers Hanson Robotics hope androids like Han could have uses in hospitality and health care industries where face-to-face communication is vital. Matthew Stock reports. Video provided by Reuters
Powered by NewsLook.com
Labour Party Warns Britain's Health Service 'on Life Support'

Labour Party Warns Britain's Health Service 'on Life Support'

AFP (Apr. 20, 2015) Britain&apos;s opposition Labour Party Monday claimed the National Health Service (NHS) was &apos;on life support&apos; as it turned its attention to the state-run service, which is a key issue for the UK&apos;s May 7 general election. Video provided by AFP
Powered by NewsLook.com
Sierra Leone Students Back to School After Long Ebola Closure

Sierra Leone Students Back to School After Long Ebola Closure

Reuters - News Video Online (Apr. 20, 2015) After an eight-month break, children in Sierra Leone return to school for the first time since the beginning of the Ebola outbreak. Nathan Frandino reports. Video provided by Reuters
Powered by NewsLook.com
Teen E-Cigarette Use Triples, Government Debates Regulations

Teen E-Cigarette Use Triples, Government Debates Regulations

Newsy (Apr. 19, 2015) The Centers for Disease Control and Prevention says in 2014, 13.4 percent of high school students reported smoking an e-cigarette within 30 days. Video provided by Newsy
Powered by NewsLook.com

Search ScienceDaily

Number of stories in archives: 140,361

Find with keyword(s):
Enter a keyword or phrase to search ScienceDaily for related topics and research stories.

Save/Print:
Share:

Breaking News:

Strange & Offbeat Stories


Health & Medicine

Mind & Brain

Living & Well

In Other News

... from NewsDaily.com

Science News

Health News

Environment News

Technology News



Save/Print:
Share:

Free Subscriptions


Get the latest science news with ScienceDaily's free email newsletters, updated daily and weekly. Or view hourly updated newsfeeds in your RSS reader:

Get Social & Mobile


Keep up to date with the latest news from ScienceDaily via social networks and mobile apps:

Have Feedback?


Tell us what you think of ScienceDaily -- we welcome both positive and negative comments. Have any problems using the site? Questions?
Mobile: iPhone Android Web
Follow: Facebook Twitter Google+
Subscribe: RSS Feeds Email Newsletters
Latest Headlines Health & Medicine Mind & Brain Space & Time Matter & Energy Computers & Math Plants & Animals Earth & Climate Fossils & Ruins