Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Commercial Opportunity In Molecular Docking Software

01.12.2005


One of the most important stages in the drug discovery process is the ability to determine binding sites on proteins for potential ligands.


Ligand Docking



When attempting to find the correct pose of a protein-ligand complex, there are an infinite number of possible solutions. The position, geometry and conformation of a ligand are all continuous variables - this leads to the “Docking Problem”. To explore all possible docking modes, an enormous amount of calculation must be done - the complexity, of this task may be reduced by adopting a multi-scale approach. In this approach the accuracy is not sacrificed.

There are currently several docking algorithms, which address the “Docking Problem”, two of which are:
· GOLD


· OXDOCK

However, traditional methods are limited because:

· The lack of accuracy, when estimating the docking pose, results in an inability to accurately estimate the interaction of a ligand and protein.

· They lack the speed that is necessary to investigate many possible solutions in a reasonable amount of time.

Researchers at the University of Oxford have developed a molecular docking program, which addresses these problems. The key features and advantages of this docking algorithm are:

· A multi-scale approach to simplify and speed up the initial stages of molecular docking
The geometry of the entire ligand is fixed after three points are defined and thus after this stage, the entire molecule is docked to make the calculations more accurate.

· Evolutionary programming, which employs the concept of natural selection to find the optimum solution.

The advantage of an evolutionary approach is that it provides a method to find optimal solutions to complex problems without resorting to an exhaustive search.

The Oxford Invention provides a program that will optimise ligand molecules and a scoring function that accurately describes the binding of ligands to proteins. These are developed in tandem, yielding an algorithm that is accurate, precise, specific, and a distinct improvement, in many ways, on traditional methods..

Dr Anthony Lewis | alfa
Further information:
http://www.isis-innovation.com/licensing/2496

More articles from Life Sciences:

nachricht O2 stable hydrogenases for applications
23.07.2018 | Max-Planck-Institut für Chemische Energiekonversion

nachricht Scientists uncover the role of a protein in production & survival of myelin-forming cells
19.07.2018 | Advanced Science Research Center, GC/CUNY

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

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

Im Focus: Future electronic components to be printed like newspapers

A new manufacturing technique uses a process similar to newspaper printing to form smoother and more flexible metals for making ultrafast electronic devices.

The low-cost process, developed by Purdue University researchers, combines tools already used in industry for manufacturing metals on a large scale, but uses...

Im Focus: First evidence on the source of extragalactic particles

For the first time ever, scientists have determined the cosmic origin of highest-energy neutrinos. A research group led by IceCube scientist Elisa Resconi, spokesperson of the Collaborative Research Center SFB1258 at the Technical University of Munich (TUM), provides an important piece of evidence that the particles detected by the IceCube neutrino telescope at the South Pole originate from a galaxy four billion light-years away from Earth.

To rule out other origins with certainty, the team led by neutrino physicist Elisa Resconi from the Technical University of Munich and multi-wavelength...

Im Focus: Magnetic vortices: Two independent magnetic skyrmion phases discovered in a single material

For the first time a team of researchers have discovered two different phases of magnetic skyrmions in a single material. Physicists of the Technical Universities of Munich and Dresden and the University of Cologne can now better study and understand the properties of these magnetic structures, which are important for both basic research and applications.

Whirlpools are an everyday experience in a bath tub: When the water is drained a circular vortex is formed. Typically, such whirls are rather stable. Similar...

Im Focus: Breaking the bond: To take part or not?

Physicists working with Roland Wester at the University of Innsbruck have investigated if and how chemical reactions can be influenced by targeted vibrational excitation of the reactants. They were able to demonstrate that excitation with a laser beam does not affect the efficiency of a chemical exchange reaction and that the excited molecular group acts only as a spectator in the reaction.

A frequently used reaction in organic chemistry is nucleophilic substitution. It plays, for example, an important role in in the synthesis of new chemical...

Im Focus: New 2D Spectroscopy Methods

Optical spectroscopy allows investigating the energy structure and dynamic properties of complex quantum systems. Researchers from the University of Würzburg present two new approaches of coherent two-dimensional spectroscopy.

"Put an excitation into the system and observe how it evolves." According to physicist Professor Tobias Brixner, this is the credo of optical spectroscopy....

All Focus news of the innovation-report >>>

Anzeige

Anzeige

VideoLinks
Industry & Economy
Event News

Leading experts in Diabetes, Metabolism and Biomedical Engineering discuss Precision Medicine

13.07.2018 | Event News

Conference on Laser Polishing – LaP: Fine Tuning for Surfaces

12.07.2018 | Event News

11th European Wood-based Panel Symposium 2018: Meeting point for the wood-based materials industry

03.07.2018 | Event News

 
Latest News

The Maturation Pattern of the Hippocampus Drives Human Memory Deve

23.07.2018 | Science Education

FAU researchers identify Parkinson's disease as a possible autoimmune disease

23.07.2018 | Health and Medicine

O2 stable hydrogenases for applications

23.07.2018 | Life Sciences

VideoLinks
Science & Research
Overview of more VideoLinks >>>