Featured Research

from universities, journals, and other organizations

More Computer-aided Drug Design Developed Will Speed Up Drug Development

Date:
March 12, 2008
Source:
American Chemical Society
Summary:
Researchers in Germany report an advance toward the much awaited era in which scientists will discover and design drugs for cancer, arthritis, AIDS and other diseases almost entirely on the computer, instead of relying on the trial-and-error methods of the past. The new method involves using computers to analyze the chemical structures of potential drugs and pinpoint the most promising candidates.

Researchers in Germany report an advance toward the much awaited era in which scientists will discover and design drugs for cancer, arthritis, AIDS and other diseases almost entirely on the computer, instead of relying on the trial-and-error methods of the past.

In the report, Michael C. Hutter and colleagues note that computer-aided drug design already is an important research tool. The method involves using computers to analyze the chemical structures of potential drugs and pinpoint the most promising candidates. Existing computer programs check a wide range of chemical features to help distinguish between drug-like and nondrug materials. These programs usually cannot screen for all features at the same time, an approach that risks overlooking promising drug-like substances.

In the new study, researchers describe a more gradual and efficient system. Their new program uses an initial quick screen for drug-like features followed immediately by a second, more detailed screen to identify additional drug-like features. They applied this new classification scheme to a group of about 5,000 molecules that had previously been screened for drug-like activity. The new strategy was more efficient at identifying drug-like molecules "whereby up to 92 percent of the nondrugs can be sorted out without losing considerably more drugs in the succeeding steps," the researchers say.

The article "Gradual in Silico Filtering for Druglike Substances" is scheduled for the March 24 issue of ACS' Journal of Chemical Information and Modeling.


Story Source:

The above story is based on materials provided by American Chemical Society. Note: Materials may be edited for content and length.


Cite This Page:

American Chemical Society. "More Computer-aided Drug Design Developed Will Speed Up Drug Development." ScienceDaily. ScienceDaily, 12 March 2008. <www.sciencedaily.com/releases/2008/03/080310094113.htm>.
American Chemical Society. (2008, March 12). More Computer-aided Drug Design Developed Will Speed Up Drug Development. ScienceDaily. Retrieved September 22, 2014 from www.sciencedaily.com/releases/2008/03/080310094113.htm
American Chemical Society. "More Computer-aided Drug Design Developed Will Speed Up Drug Development." ScienceDaily. www.sciencedaily.com/releases/2008/03/080310094113.htm (accessed September 22, 2014).

Share This



More Health & Medicine News

Monday, September 22, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

Liberia Pleads for Help to Fight Ebola

Liberia Pleads for Help to Fight Ebola

AP (Sep. 22, 2014) Liberia's finance minister is urging the international community to quickly follow through on pledges of cash to battle Ebola. Bodies are piling up in the capital Monrovia as the nation awaits more help. (Sept. 22) Video provided by AP
Powered by NewsLook.com
Ebola Doctor Says Border Controls Critical

Ebola Doctor Says Border Controls Critical

AP (Sep. 22, 2014) A Florida doctor who helped fight the expanding Ebola outbreak in West Africa says the disease can be stopped, but only if nations quickly step up their response and make border control a priority. (Sept. 22) Video provided by AP
Powered by NewsLook.com
Global Ebola Aid Increasing But Critics Say It's Late

Global Ebola Aid Increasing But Critics Say It's Late

Newsy (Sep. 21, 2014) More than 100 tons of medical supplies were sent to West Africa on Saturday, but aid workers say the global response is still sluggish. Video provided by Newsy
Powered by NewsLook.com
Sierra Leone in Lockdown to Control Ebola

Sierra Leone in Lockdown to Control Ebola

AP (Sep. 21, 2014) Sierra Leone residents remained in lockdown on Saturday as part of a massive effort to confine millions of people to their homes in a bid to stem the biggest Ebola outbreak in history. (Sept. 20) 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:

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