Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Researchers Develop Speedy Software Designed to Improve Drug Development

18.11.2011
Creating new, improved pharmaceuticals is sometimes very similar to cracking the code of a combination lock. If you have the wrong numbers, the lock won’t open. Even worse, you don’t know if your numbers are close to the actual code or way off the mark. The only solution is to simply guess a new combination and try again.

Similarly, when a newly created drug doesn’t bind well to its intended target, the drug won’t work. Scientists are then forced to go back to the lab, often with very little indication about why the binding was weak. The next step is to choose a different pharmaceutical “combination” and hope for better results. Georgia Tech researchers have now generated a computer model that could help change that blind process.

Symmetry-adapted perturbation theory (SAPT) allows scientists to study interactions between molecules, such as those between a drug and its target. In the past, computer algorithms that study these noncovalent interactions have been very slow, limiting the types of molecules that can be studied using accurate quantum mechanical methods. A research team headed by Georgia Tech Professor of Chemistry David Sherrill has developed a computer program that can study larger molecules (more than 200 atoms) faster than any other program in existence.

“Our fast energy component analysis program is designed to improve our knowledge about why certain molecules are attracted to one another,“ explained Sherrill, who also has a joint appointment in the School of Computational Science and Engineering. “It can also show us how interactions between molecules can be tuned by chemical modifications, such as replacing a hydrogen atom with a fluorine atom. Such knowledge is key to advancing rational drug design.”

The algorithms can also be used to improve the understanding of crystal structures and energetics, as well as the 3D arrangement of biological macromolecules. Sherrill’s team used the software to study the interactions between DNA and proflavine; these interactions are typical of those found between DNA and several anti-cancer drugs. The findings are published this month in the Journal of Chemical Physics.

Rather than selling the software, the Georgia Tech researchers have decided to distribute their code free of charge as part of the open-source computer program PSI4, developed jointly by researchers at Georgia Tech, Virginia Tech, the University of Georgia and Oak Ridge National Laboratory. It is expected to be available in early 2012.

“By giving away our source code, we hope it will be adopted rapidly by researchers in pharmaceuticals, organic electronics and catalysis, giving them the tools they need to design better products,” said Sherrill.

Sherrill’s team next plans to use the software to study the noncovalent interactions involving indinavir, which is used to treat HIV patients.

This project is supported by the National Science Foundation (NSF) (Award No. CHE-1011360). The content is solely the responsibility of the principal investigators and does not necessarily represent the official views of the NSF.

Jason Maderer | Newswise Science News
Further information:
http://www.gatech.edu

More articles from Life Sciences:

nachricht 'Y' a protein unicorn might matter in glaucoma
23.10.2017 | Georgia Institute of Technology

nachricht Microfluidics probe 'cholesterol' of the oil industry
23.10.2017 | Rice University

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: Salmonella as a tumour medication

HZI researchers developed a bacterial strain that can be used in cancer therapy

Salmonellae are dangerous pathogens that enter the body via contaminated food and can cause severe infections. But these bacteria are also known to target...

Im Focus: Neutron star merger directly observed for the first time

University of Maryland researchers contribute to historic detection of gravitational waves and light created by event

On August 17, 2017, at 12:41:04 UTC, scientists made the first direct observation of a merger between two neutron stars--the dense, collapsed cores that remain...

Im Focus: Breaking: the first light from two neutron stars merging

Seven new papers describe the first-ever detection of light from a gravitational wave source. The event, caused by two neutron stars colliding and merging together, was dubbed GW170817 because it sent ripples through space-time that reached Earth on 2017 August 17. Around the world, hundreds of excited astronomers mobilized quickly and were able to observe the event using numerous telescopes, providing a wealth of new data.

Previous detections of gravitational waves have all involved the merger of two black holes, a feat that won the 2017 Nobel Prize in Physics earlier this month....

Im Focus: Smart sensors for efficient processes

Material defects in end products can quickly result in failures in many areas of industry, and have a massive impact on the safe use of their products. This is why, in the field of quality assurance, intelligent, nondestructive sensor systems play a key role. They allow testing components and parts in a rapid and cost-efficient manner without destroying the actual product or changing its surface. Experts from the Fraunhofer IZFP in Saarbrücken will be presenting two exhibits at the Blechexpo in Stuttgart from 7–10 November 2017 that allow fast, reliable, and automated characterization of materials and detection of defects (Hall 5, Booth 5306).

When quality testing uses time-consuming destructive test methods, it can result in enormous costs due to damaging or destroying the products. And given that...

Im Focus: Cold molecules on collision course

Using a new cooling technique MPQ scientists succeed at observing collisions in a dense beam of cold and slow dipolar molecules.

How do chemical reactions proceed at extremely low temperatures? The answer requires the investigation of molecular samples that are cold, dense, and slow at...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

3rd Symposium on Driving Simulation

23.10.2017 | Event News

ASEAN Member States discuss the future role of renewable energy

17.10.2017 | Event News

World Health Summit 2017: International experts set the course for the future of Global Health

10.10.2017 | Event News

 
Latest News

Microfluidics probe 'cholesterol' of the oil industry

23.10.2017 | Life Sciences

Gamma rays will reach beyond the limits of light

23.10.2017 | Physics and Astronomy

The end of pneumonia? New vaccine offers hope

23.10.2017 | Health and Medicine

VideoLinks
B2B-VideoLinks
More VideoLinks >>>