Navigation Links
Georgia Tech develops speedy software designed to improve drug development
Date:11/17/2011

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.


'/>"/>
Contact: Jason Maderer
maderer@gatech.edu
404-385-2966
Georgia Institute of Technology
Source:Eurekalert  

Related biology news :

1. Georgia residents: Investment in global health research is vital to states economy
2. Georgia Tech team helps decode newly sequenced strawberry genome
3. Georgia State receives $6.7 million grant for research center in health disparities
4. Georgia Tech awarded a $20M Center for Chemical Innovation from NSF and NASA
5. 3 Georgian leaders sign Vienna Declaration, strengthen call for science-based drug policy
6. Georgia Powers Green Energy Program Redesigned to Include More Solar Power
7. Penn, Georgia collaboration awarded $14.6 million to expand pathogen database
8. Georgia State researcher to use $1 million grant to improve computer models for fighting wildfires
9. New center at Georgia Tech aims to improve recovery of soldiers with severe injuries
10. Georgia goes bananas
11. Georgia Stem Cell Initiative meets on MCG campus Feb. 10
Post Your Comments:
*Name:
*Comment:
*Email:
Related Image:
Georgia Tech develops speedy software designed to improve drug development
(Date:3/14/2016)... , March 14, 2016 NXTD ) ... mobile commerce market, announces the airing of a new series ... the week of March 21 st .  The commercials will ... its popular Squawk on the Street show. --> ... the growing mobile commerce market, announces the airing of a ...
(Date:3/10/2016)... , March 10, 2016 ... market research report "Identity and Access Management Market by ... Compliance, and Governance), by Organization Size, by Deployment, by ... published by MarketsandMarkets, The market is estimated to grow ... Billion by 2020, at a Compound Annual Growth Rate ...
(Date:3/9/2016)... 9, 2016  Crossmatch ® , a leading ... today announced the addition of smart features to ... multi-factor authentication platform. New contextual and application-specific authentication ... security where it,s needed most — while minimizing ... . --> Washington, DC ...
Breaking Biology News(10 mins):
(Date:5/3/2016)... ... May 03, 2016 , ... In a list published by the ... state’s 76 fastest-growing private companies; a small percentage of the state's 615,000+ small businesses. ... the percent change in revenue from 2012 to 2015. , As this ...
(Date:5/3/2016)... New York, NY (PRWEB) , ... May 03, ... ... and NeuroTech NYC , the sensor and data driven conferences, will take ... include:, UnitedHealth's Vidya Raman-Tangella on incorporating technology -- ...
(Date:5/3/2016)... ... May 03, 2016 , ... Nashville Fertility ... laboratories. A contingency of reproductive endocrinologists, including Dr. George Hill at ... and to help them build families. , Ovation Fertility is a nationwide network ...
(Date:5/2/2016)... ... May 02, 2016 , ... F.E.E.D. Co., the Feline Environmental ... revolutionary, veterinarian-designed product for indoor cats. The NoBowl Feeding System replaces the bowl ... the way nature intended. NoBowls make cats happy and healthy. , Since being ...
Breaking Biology Technology: