Corporate Banner
Satellite Banner
Informatics
Scientific Community
 
Become a Member | Sign in
Home>News>This Article
  News
Return

BioTools Bridges the Empirical: Computational Chemistry Chasm with ComputeVOA

Published: Thursday, June 06, 2013
Last Updated: Wednesday, June 05, 2013
Bookmark and Share
ComputeVOA uses Vibrational Circular Dichroism to determine the three-dimensional structure of chiral molecules.

Chiral molecules, those “left/right” mirror image marvels of nature, determine much of our biology and, as a result, are of prime interest to biologists, organic chemists, and especially, the pharmaceutical industry.

But which of the left/right stereoisomers has the optimum chemical activity? BioTools (Jupiter, FL) answers that question.

They capitalized on the recent American Chemical Society meeting (April 7-10, New Orleans, LA) to launch ComputeVOA, an innovative, easy-to-use software package which uses Vibrational Circular Dichroism (VCD) to determine the three-dimensional structure of chiral molecules and their predicted spectra.

“Chirality and the resulting molecular behavior is a hot topic for many students and practicing organic and pharmaceutical chemists,” cited BioTools’ President, Dr. Rina Dukor.

Dr. Dukor continued, “They all have chemical drawing programs. ComputeVOA empowers them to take the next steps: select an actual 3D structure, determine the energy optimizations, identify the potential stereo isomer structure (called a ‘conformer’), then calculate its IR and VCD spectra.”

Once plotted, the calculated spectra can then be compared to an empirically measured spectra, providing an unambiguous determination of the molecule’s absolute stereo-specific structure, saving years of experimental time and expense.

Pharma has been an early VCD adopter, propelled by the need to define three-dimensional structure and the resulting biological activity of drug candidates as early as possible in the product development process.

According to a GIA report on the Chiral Technology Market (April 2012), by 2020, 95% of all pharmaceutical drugs will be chiral. The driving factor: greater therapeutic effectiveness of single-enantiomer compounds.

In the most successful companies, analytical chemists have partnered with senior computational chemists to achieve these calculations, often using three or four programs, or even writing their own, to model molecules.

“The new software changes all of that,” explains Dr. Dukor. “With the exception of very complex molecules, ComputeVOA provides one, facile platform which opens access to chiral characterization across the analytical spectrum, from students and entry level scientists to technicians and general analytical chemist.”

ComputeVOA orchestrates a complex molecular dance. Data enters the stream through a molecule builder/structure importer then moves into a robust molecular mechanics conformational search algorithm.

The results then pass through a transparent handshake to Gaussian 09 (Gaussian, Inc. Pittsburgh, PA) where quantum mechanics determines the molecule’s structure and properties.

It then returns seamlessly to ComputeVOA for a Boltzmann-averaging of conformers and plotting of the IR and VCD spectra.

The final output: The specific stereo isomers’ 3D structure and accompanying InfraRed and Vibrational Circular Dichroism spectra.


Further Information

Join For Free

Access to this exclusive content is for Technology Networks Premium members only.

Join Technology Networks Premium for free access to:

  • Exclusive articles
  • Presentations from international conferences
  • Over 3,000+ scientific posters on ePosters
  • More than 4,400+ scientific videos on LabTube
  • 35 community eNewsletters


Sign In



Forgotten your details? Click Here
If you are not a member you can join here

*Please note: By logging into TechnologyNetworks.com you agree to accept the use of cookies. To find out more about the cookies we use and how to delete them, see our privacy policy.


Scientific News
New Database for Sharing MS Clinical Trial Data
A new database containing nearly 2500 patient records from the placebo arms of nine multiple sclerosis (MS) clinical trials is now available for research by qualified investigators.
‘Precision Prevention’ for Colorectal Cancer
New risk prediction model — not yet ready for clinical use — incorporates genetic, lifestyle and environmental risk factors.
Characterizing Cancerous Genomic Variations
Tested on large tumor genomics database, REVEALER method allows researchers to connect genomics to cell function.
Uncovering Hidden Genomic Alterations that Drive Cancers
Tested on large tumor genomics database, REVEALER method allows researchers to connect genomics to cell function.
Spotting DNA Repair Genes Gone Awry
Ludwig researchers develop a two-pronged approach for identifying genes responsible for fixing DNA damage that can trigger cancer when compromised.
Interpreting “Dark Matter” DNA
Scientists at the Gladstone Institutes have invented a new way to read and interpret the human genome.
A Programming Language for Living Cells
New language lets researchers design novel biological circuits.
The Epigenetics of Childhood Cancer
Qlucore software enables researchers to more easily study the genetic influences behind childhood cancer.
Mining Whole Exome Data to Improve Cancer Therapies
New tool interprets the raw data of whole exome tumor sequencing and then matches the cancer’s unique genetics to FDA-approved targeted treatments.
Pittcon 2016: Accelerating Innovation And Enhancing Productivity With Technology
Collaboration and externalization of data highlight evolving lab operations.
Scroll Up
Scroll Down
SELECTBIO

SELECTBIO Market Reports
Go to LabTube
Go to eposters
 
Access to the latest scientific news
Exclusive articles
Upload and share your posters on ePosters
Latest presentations and webinars
View a library of 1,800+ scientific and medical posters
3,000+ scientific and medical posters
A library of 2,500+ scientific videos on LabTube
4,400+ scientific videos
Close
Premium CrownJOIN TECHNOLOGY NETWORKS PREMIUM FOR FREE!