Featured Research

from universities, journals, and other organizations

Home Computers Aid Efforts To Develop New Medications, Stanford Researcher Reports

Date:
August 26, 2004
Source:
Stanford University Medical Center
Summary:
Could your home computer help cure Alzheimer's disease? Vijay Pande, PhD, assistant professor of chemistry and of structural biology at Stanford University, believes the answer may be yes. He's devised a way to identify potential drug compounds by using a network of more than 150,000 home computers and some innovative algorithms.

PHILADELPHIA – Could your home computer help cure Alzheimer's disease?

Vijay Pande, PhD, assistant professor of chemistry and of structural biology at Stanford University, believes the answer may be yes. He's devised a way to identify potential drug compounds by using a network of more than 150,000 home computers and some innovative algorithms. He said the method accurately predicts how well molecules will bind to a given protein. Proteins are the ubiquitous workhorses of living systems and most diseases can be traced to protein malfunctions of one kind or another, so designing a compound that binds to a particular protein is an early step in drug development.

Pande will present his method Aug. 25 at the "High Performance Computing in Computational Chemistry" session at the American Chemical Society's national meeting in Philadelphia.

"For almost 20 years, people have been talking about doing drug design computationally, but the real challenge has been getting sufficient accuracy," Pande said. "Our main goal was to come up with methods to really push that accuracy to the point at which our methods are pharmaceutically useful."

In the past, Pande said, computer predictions of binding strength between molecules and targeted proteins have been off by as much as 4 to 6 kilocalories per mol, rendering them essentially useless. But when he tested his new method by calculating some bonding energies that are already known, the results were accurate to within 1 kilocalorie per mol. "I think we're at the point where pharmaceutical companies start to get interested," he said.

To get those results, he tapped into Folding@Home, a global network of more than 150,000 home computers that run computations in the background, pooling their results via the Internet to create a resource with "supercomputing power greater than all the supercomputing centers combined," in Pande's words. He set up the network in 2000 to study protein folding and needed its power for this experiment because accurately predicting bonding energy requires "sampling" multiple conformations of a protein, a computationally demanding process. He also developed algorithms that would enable the processors to work together efficiently to achieve a common goal. Pande said this distributed-computing approach could be used to design new classes of antibiotics. And, as part of a current Folding@Home calculation on a protein critical to Alzheimer's development, he hopes to identify molecules that would bind to the protein, pointing the way toward possible treatments.

Few researchers have a resource like Folding@Home at their fingertips, although some other projects (such as SETI@home, which searches for extraterrestrial intelligence) are using the power of distributed computing. But Pande said his method could still have broad applications. The benefits of speeding up drug development could easily outweigh the cost of a multimillion-dollar supercomputer to a pharmaceutical company, he said. Also, several pharmaceutical companies are already harnessing the computers within their organization, much as Folding@Home does on a worldwide scale. As for academics, their time will come. "One way to think of Folding@Home is as a time machine where we can do the sort of computational work now that would be very easy for any researcher to do in perhaps 10 years. And we can develop these methods and test them now," he said.

The method would not just speed up drug development but also could change it fundamentally. Pande said chemists are reluctant to test molecules that are hard to synthesize, but "one of the beautiful things about computational functions is that the synthesis is trivial. And so we can do the hard work – we can study the things that would be hard to investigate just synthetically and then make suggestions for which ones should be followed up. I think it may open the door to a new range of therapeutics that we just can't access very readily right now."

###His research was funded by the National Institutes of Health, the National Science Foundation and the Camille and Henry Dreyfus Foundation Inc.

Stanford University Medical Center integrates research, medical education and patient care at its three institutions -- Stanford University School of Medicine, Stanford Hospital & Clinics and Lucile Packard Children's Hospital at Stanford. For more information, please visit the Web site of the medical center's Office of Communication & Public Affairs at http://mednews.stanford.edu.


Story Source:

The above story is based on materials provided by Stanford University Medical Center. Note: Materials may be edited for content and length.


Cite This Page:

Stanford University Medical Center. "Home Computers Aid Efforts To Develop New Medications, Stanford Researcher Reports." ScienceDaily. ScienceDaily, 26 August 2004. <www.sciencedaily.com/releases/2004/08/040826090745.htm>.
Stanford University Medical Center. (2004, August 26). Home Computers Aid Efforts To Develop New Medications, Stanford Researcher Reports. ScienceDaily. Retrieved August 29, 2014 from www.sciencedaily.com/releases/2004/08/040826090745.htm
Stanford University Medical Center. "Home Computers Aid Efforts To Develop New Medications, Stanford Researcher Reports." ScienceDaily. www.sciencedaily.com/releases/2004/08/040826090745.htm (accessed August 29, 2014).

Share This




More Computers & Math News

Friday, August 29, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

JPMorgan Chase Confirms Possible Cyber Attack

JPMorgan Chase Confirms Possible Cyber Attack

Reuters - US Online Video (Aug. 28, 2014) Attackers stole checking and savings account information and lots of other data from JPMorgan Chase, according to the New York Times. Other banks are believed to be victims as well. Fred Katayama reports. Video provided by Reuters
Powered by NewsLook.com
Spend 2 Minutes Watching This Smartwatch Roundup

Spend 2 Minutes Watching This Smartwatch Roundup

Newsy (Aug. 28, 2014) LG announces a round-faced smartwatch, Samsung adds 3G connectivity to its latest wearable, and Apple will reportedly announce the iWatch on Sept. 9. Video provided by Newsy
Powered by NewsLook.com
Why Apple Might Add Mobile Payment Options To iPhone 6

Why Apple Might Add Mobile Payment Options To iPhone 6

Newsy (Aug. 28, 2014) A report by Wired suggests Apple's next iPhone will feature a mobile payment system and near-field communication. Video provided by Newsy
Powered by NewsLook.com
Hackerspace Provides Hackers Creative Haven

Hackerspace Provides Hackers Creative Haven

AP (Aug. 27, 2014) HeatSync Labs, a so-called hackerspace in Mesa, Arizona provides members and the public alike a space to allow their creative juices to flow and make their tech dreams into a reality. (Aug 27) Video provided by AP
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:
from the past week

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