Featured Research

from universities, journals, and other organizations

'Shapeshifting' computer program will open up drug discovery for tricky disease targets

Date:
August 26, 2013
Source:
University of Strathclyde
Summary:
Combination of technologies could reduce the number of early trial compounds from millions to hundreds, potentially shaving years off the discovery-development program.

Combination of technologies could reduce the number of early trial compounds from millions to hundreds, potentially shaving years off the discovery-development programme.

Related Articles


A unique computer technology that opens up the discovery of smarter drugs to treat major illnesses including heart disease has been invented by University of Strathclyde scientists.

The Shapeshifting Inspired Discovery (SID) program decodes the structures of proteins in our cells that scientists suspect may hold the key to new treatments. The program can rapidly analyse the complicated shapes and identify how the proteins might be "shapeshifted" by drugs.

Shapeshifting involves an altogether different and more subtle mechanism than conventional drugs, which stop the proteins working completely. The team behind SID -- developed entirely at Strathclyde over the last decade, and now being deployed exclusively in collaboration with US firm Serometrix -- will apply it to drug discovery for a wide range of diseases and conditions.

Dr Mark Dufton, of Strathclyde's Department of Pure and Applied Chemistry, said: "Conventional drug discovery is extremely expensive, time consuming and often heavily reliant on 'lottery techniques' to identify useful drugs by chance.

"While this has certainly reaped benefits before, these traditional methods are becoming less fruitful and many new drug candidates found in this way are being abandoned because of toxicity problems and side effects. Drugs that act by shapeshifting work in a much smarter way that is a closer mimic of natural mechanisms for control.

"The ability of SID to predict the scope for 'shapeshifting' enables us to probe large, complex biological molecules -- which have evolved their intricate shapes over hundreds of millions of years -- so that we can analyse where and whether they can be targeted to provide treatments. When targeting is more selective, and the mechanism is smarter, a new generation of better medicines beckons.

"There are thousands of different types of protein in the human system that cooperate and regulate each other so that we can function properly. Nature has evolved a beautifully intricate set of mechanisms that regulate many of our critical functions by simply changing protein shape.

"In simple terms, these 'shapeshifter' mechanisms allow the proteins to modulate their biological activity by changing their surface character, rather like tectonic plates moving around the surface of Earth. The more we understand these mechanisms, the more we can emulate what nature has already developed so elegantly.

"Diseases are often caused by certain molecules in the body being either too active or not active enough -- or by them operating in the wrong place at the wrong time. The new technology helps discovery of 'shapeshifting' drugs that can carefully adjust these biological molecules, bringing them under control and thus less likely to cause problems.

"We can use this knowledge, in the case of a specific disease, to help a key protein be more or less active when the system is not working optimally on its own."

Strathclyde Professor of Medicinal Chemistry & Drug Discovery Portal Director, Simon Mackay added: "This is an exciting step towards rapidly and efficiently designing the next wave of innovative pharmaceuticals."

Dr John Wilson, of Strathclyde's Department of Computer and Information Sciences, said: "We've been able to understand how to optimise the SID algorithm such that it now provides a near real-time, three-dimensional, graphical output that makes it extremely easy for clients to quickly understand where to focus their efforts."

Serometrix Chief Executive Officer Mike Muehlemann said SID was already yielding promising early leads in the search for potential treatments for hypercholesterolemia -- high cholesterol -- and cardiovascular disease. He added: "Drug discovery and development represents one of the toughest technical challenges of our times.

"We have partnered with Strathclyde because their SID technology is best-in-class and fits exceedingly well with our own technology. The promise of better pharmaceuticals at lower cost is a lofty goal but it is one we believe we can achieve.

"With this combination of technologies we expect to reduce the number of early trial compounds from millions to hundreds, potentially shaving years off the discovery-development programme. Even though regulatory costs may remain high or escalate, an increased yield has the potential for significant cost reduction in the resulting pharmaceuticals."

Serometrix Chief Financial Officer Kyle Monroe said: "This collaboration would not have been possible without the forward thinking of Strathclyde's technology transfer office. Their ability to think and execute in an entrepreneurial fashion is one that is critical to commercial success -- and could certainly provide a model for other academic institutions."

Catherine Breslin, Research & Knowledge Exchange Services at Strathclyde, said: "We are all excited about this partnership with Serometrix, as well as about demonstrating to the pharmaceutical community how a computational method combined with our drug discovery expertise can generate new candidate medicines for a wide range of diseases."


Story Source:

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


Cite This Page:

University of Strathclyde. "'Shapeshifting' computer program will open up drug discovery for tricky disease targets." ScienceDaily. ScienceDaily, 26 August 2013. <www.sciencedaily.com/releases/2013/08/130826095841.htm>.
University of Strathclyde. (2013, August 26). 'Shapeshifting' computer program will open up drug discovery for tricky disease targets. ScienceDaily. Retrieved December 17, 2014 from www.sciencedaily.com/releases/2013/08/130826095841.htm
University of Strathclyde. "'Shapeshifting' computer program will open up drug discovery for tricky disease targets." ScienceDaily. www.sciencedaily.com/releases/2013/08/130826095841.htm (accessed December 17, 2014).

Share This


More From ScienceDaily



More Health & Medicine News

Wednesday, December 17, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

UN: Up to One Million Facing Hunger in Ebola-Hit Countries

UN: Up to One Million Facing Hunger in Ebola-Hit Countries

AFP (Dec. 17, 2014) Border closures, quarantines and crop losses in West African nations battling the Ebola virus could lead to as many as one million people going hungry, UN food agencies said on Wednesday. Duration: 00:52 Video provided by AFP
Powered by NewsLook.com
When You Lose Weight, This Is Where The Fat Goes

When You Lose Weight, This Is Where The Fat Goes

Newsy (Dec. 17, 2014) Can fat disappear into thin air? New research finds that during weight loss, over 80 percent of a person's fat molecules escape through the lungs. Video provided by Newsy
Powered by NewsLook.com
Why Your Boss Should Let You Sleep In

Why Your Boss Should Let You Sleep In

Newsy (Dec. 17, 2014) According to research out of the University of Pennsylvania, waking up for work is the biggest factor that causes Americans to lose sleep. Video provided by Newsy
Powered by NewsLook.com
Flu Outbreak Closing Schools in Ohio

Flu Outbreak Closing Schools in Ohio

AP (Dec. 17, 2014) A wave of flu illnesses has forced some Ohio schools to shut down over the past week. State officials confirmed one pediatric flu-related death, a 15-year-old girl in southern Ohio. (Dec. 17) 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