Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Scientists model 900 cell receptors, drug targets

17.02.2006


Models could help speed discovery of new drugs


This GPCR’s specific function is still unknown. The database could help scientists determine the function of receptors like this one, potentially uncovering new drug targets.



In an important step toward accelerating drug discovery, researchers have created computer models of more than 900 cell receptors from a class of proteins known to be important drug targets. The models, which are now freely available to noncommercial users, promise to help scientists narrow their research inquiries, potentially speeding up the discovery of new drug compounds. The research appears in the February 17, 2006 issue of the Public Library of Science Computational Biology.

"This is the first time anyone has modeled them all with an algorithm that improves the accuracy of the structure," said Jeffrey Skolnick Georgia Research Alliance Eminent Scholar in Computational Systems Biology at the Georgia Institute of Technology. "I think it’s going to have significant impact, because it’s a major class of drug design."


One of the hottest areas in drug research, rational drug design uses three-dimensional computer simulations to study how different drugs and their cellular targets interact with each other. This technique can help research teams discover which compounds are most likely to achieve the desired results, potentially accelerating the speed of drug research and allowing for the discovery of reactions that may not have been found through traditional means.

G protein-coupled receptors are targeted by an estimated one-third of all drugs and convey chemical signals from the outside of cells to the inside. But because they tend to fall apart once they’re removed from the outer membrane of the cell, scientists have only been able to solve the three-dimensional structure for a few of them. And those aren’t even good drug targets. Until now, researchers wanting to model any of the others have had to base their models on the structures of the existing, non-pharmacological receptors. Since those receptors, according to Skolnick, are evolutionarily distant from the proteins thought to be good drug targets, the models aren’t very accurate.

Using an algorithm they developed known as TASSER, a team of researchers led by Skolnick, then at the University of Buffalo, created three-dimensional structures of all the GPCRs below 500 amino acids in the human genome.

"The solved GPCRs are of the same approximate shape as the ones known to be good drug targets, only they differ in details. But it’s the details, the packing of the helixes, their angles, their size, that differentiate the drug binding sites of GPCRs from one another," said Skolnick, "TASSER appears to have the capacity to give us a reasonable picture of the structure of these proteins."

Of the 907 models TASSER has helped create, Skolnick estimates that about 820 are accurate enough to be useful to researchers.

"There’s still room for significant improvement. They’re like cartoons – they kind of look like reality sometimes, but they can be used to help design experiments," said Skolnick.

The mission of the Center for the Study of Systems Biology at Georgia Tech, of which Skolnick is the director, is to essentially simulate life on a computer by building accurate three-dimensional models of the components of life, such as individual proteins and collections of proteins.

"The idea is to simulate these proteins, introduce a drug structure and see how they interact," said Skolnick.

The next step for Skolnick is solving the structure of proteins that have been implicated as a factor in various types of cancer.

David Terraso | EurekAlert!
Further information:
http://www.gatech.edu

More articles from Life Sciences:

nachricht Researchers target protein that protects bacteria's DNA 'recipes'
21.08.2018 | University of Rochester

nachricht Protein interaction helps Yersinia cause disease
21.08.2018 | Schwedischer Forschungsrat - The Swedish Research Council

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

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

Im Focus: It’s All in the Mix: Jülich Researchers are Developing Fast-Charging Solid-State Batteries

There are currently great hopes for solid-state batteries. They contain no liquid parts that could leak or catch fire. For this reason, they do not require cooling and are considered to be much safer, more reliable, and longer lasting than traditional lithium-ion batteries. Jülich scientists have now introduced a new concept that allows currents up to ten times greater during charging and discharging than previously described in the literature. The improvement was achieved by a “clever” choice of materials with a focus on consistently good compatibility. All components were made from phosphate compounds, which are well matched both chemically and mechanically.

The low current is considered one of the biggest hurdles in the development of solid-state batteries. It is the reason why the batteries take a relatively long...

Im Focus: Color effects from transparent 3D-printed nanostructures

New design tool automatically creates nanostructure 3D-print templates for user-given colors
Scientists present work at prestigious SIGGRAPH conference

Most of the objects we see are colored by pigments, but using pigments has disadvantages: such colors can fade, industrial pigments are often toxic, and...

Im Focus: Unraveling the nature of 'whistlers' from space in the lab

A new study sheds light on how ultralow frequency radio waves and plasmas interact

Scientists at the University of California, Los Angeles present new research on a curious cosmic phenomenon known as "whistlers" -- very low frequency packets...

Im Focus: New interactive machine learning tool makes car designs more aerodynamic

Scientists develop first tool to use machine learning methods to compute flow around interactively designable 3D objects. Tool will be presented at this year’s prestigious SIGGRAPH conference.

When engineers or designers want to test the aerodynamic properties of the newly designed shape of a car, airplane, or other object, they would normally model...

Im Focus: Robots as 'pump attendants': TU Graz develops robot-controlled rapid charging system for e-vehicles

Researchers from TU Graz and their industry partners have unveiled a world first: the prototype of a robot-controlled, high-speed combined charging system (CCS) for electric vehicles that enables series charging of cars in various parking positions.

Global demand for electric vehicles is forecast to rise sharply: by 2025, the number of new vehicle registrations is expected to reach 25 million per year....

All Focus news of the innovation-report >>>

Anzeige

Anzeige

VideoLinks
Industry & Economy
Event News

LaserForum 2018 deals with 3D production of components

17.08.2018 | Event News

Within reach of the Universe

08.08.2018 | Event News

A journey through the history of microscopy – new exhibition opens at the MDC

27.07.2018 | Event News

 
Latest News

Air pollution leads to cardiovascular diseases

21.08.2018 | Ecology, The Environment and Conservation

Researchers target protein that protects bacteria's DNA 'recipes'

21.08.2018 | Life Sciences

A paper battery powered by bacteria

21.08.2018 | Power and Electrical Engineering

VideoLinks
Science & Research
Overview of more VideoLinks >>>