News | News By Subject | News by Disease News By Date | Search News
Get Our FREE
Industry eNewsletter
email:    
   

BioSolveIT Scientific Breakthrough in Predicting Binding Affinities


4/4/2011 10:29:39 AM

Anaheim, CA, USA & St. Augustin, Germany, April 4th, 2011. A German scientist consortium just completed a milestone achievement on the way to a very elegant solution to the so-called “Scoring Problem” – the prediction of binding affinity in drug discovery. The new method, HYDE, is said to perform significantly better than those currently available; experts expect a productivity boost for the early phases of the costly drug discovery. Exclusive sales of HYDE are to be conducted by premium software maker BioSolveIT.

Ever since the 80s when the first computer methods emerged, computer predictions of the strength of binding of small molecules in a protein cavity have so far largely failed, even when employing enormously long compute times. Professor Matthias Rarey from the Center for Bioinformatics (ZBH) at the University of Hamburg, consortium member and world renowned expert in the field says: “When we first started this research project almost seven years ago, scientists all over the world were already engaged in the quest for improved scoring functions for more than a decade. It was clear to me that that we had to devise completely new ways to approach this problem. At that time, the key idea for HYDE was introduced to me by Dr. Gudrun Lange and colleagues at Bayer CropScience. Dr. Lange suggested a hitherto unknown, unified description of the most important driving forces to complex formation. This was the basis on which the consortium started to develop HYDE”.

BioSolveIT’s premium docking suite FlexX, an industry standard for structure-based design, served as the basis of the HYDE implementation. After mastering dozens of seemingly insurmountable hurdles along the way, the development partners ZBH, Bayer CropScience (ISIN DE0005752000 / WKN 575200), and BioSolveIT finally mastered the consistent description of hydrogen bonding, the hydrophobic effect, and desolvation using a single, concise formula.

Early drug discovery applications of HYDE have been reported as being extremely successful. Dr. Lange presented at the ICCS conference in 2008 hit rates of up to 70% in real-life projects. At this year’s National ACS Meeting in Anaheim, CA, the successful application of HYDE on several benchmark data sets was reported. FlexX/Hyde ranks among the top-tier computer programs and outperforms the competition on many targets.

“However, more important than any comparison of numbers can ever reveal, HYDE exposes issues with a given lead molecule graphically. It can identify deficiencies and highlights where there is room for improvement. HYDE guides researchers towards new routes for compound optimization by its intuitive, colored visualization: “Green atoms give good scoring contributions, red ones are unfavorable”, Dr. Lemmen, CEO of BioSolveIT, explains. “Based on this analysis medicinal chemists will immediately come up with ideas of how to modify a compound for improved binding affinity. We are proud to be part of the team that arrived at what can be considered no less than a breakthrough for predicting binding affinities”.

HYDE was released just last Thursday to the general public and presented at the ACS National Meeting in Anaheim, California.

About BioSolveIT

BioSolveIT GmbH (www.biosolveit.de) is a Bio- and Cheminformatics company. Its core businesses are software, services, and research collaborations. With three founders in academia, BioSolveIT has its backbone in science and catalyzes the genesis of products off of basic research successes. The company’s software products are world-renowned such as the molecular docking software FlexX and reach a significant customer base. With the FTrees program BioSolveIT took leadership in ultra-fast virtual high throughput screening using a fragment-reassembly based approach. User-friendly GUIs and a suite of fragment based design tools complete BioSolveIT’s current software offerings.

Press Contact:

Dr. Marcus Gastreich

Phone: +49-2241-2525-0

Email: contact@biosolveit.de

PRFilter

PRFilter is a relevance engine that filters press releases for users based on a personal profile of their interests created from their own, or their publication's, published articles. The public website also provides anyone with the ability to search thousands of releases from multiple sources or view the most relevant releases in particular areas of interest.

Releases marked with [PRFilter] in the subject line of RealWire release emails indicate PRFilter determined the release passed an individuals relevance threshold. Users can login and increase or decrease this threshold. Users can also train PRFilter to determine release relevance more accurately by providing feedback – “More”, this release is relevant or “Less”, this release is not relevant.

Please visit PRFilter to log in or contact RealWire for more information.

News Receiver Options

Receivers members area – the receivers members area allows you to amend your news category options and preferences, and access your own personal RSS feed of relevant news. Log in now or request log in details.

Unsubscribe – should you wish to unsubscribe from RealWire’s distribution, please click here. We would very much value your feedback on why you wish to be removed in order for us to continue to improve and develop our service.

Disclaimer: Whilst RealWire Limited endeavour to ensure the accuracy of the information contained in this Release, RealWire Limited cannot accept any liability for:-

- the inaccuracy or otherwise of any information contained in this Release; or

- any loss liability or expense which may be suffered by any party in consequence of acting or omitting to act as a result of any information contained in or omitted from this Release; or

- any loss or suffering which may be caused by or to any party either as a result of the information contained in this Release or such information contained in this Release being inaccurate or otherwise misleading.

In the event that any information contained in this Release is inaccurate or misleading then please contact RealWire.

RealWire’s privacy policy is available on our website.

RealWire:

The registered address of RealWire is:

Realwire Limited, Unit 1, Exchange Close, North Hykeham, Lincoln, LN6 3TR.

Realwire Limited is a company registered in England and Wales: 4026690


Read at BioSpace.com


comments powered by Disqus
   

ADD TO DEL.ICIO.US    ADD TO DIGG    ADD TO FURL    ADD TO STUMBLEUPON    ADD TO TECHNORATI FAVORITES