CCG and BioSolveIT Integrate FlexX Docking into Life Science Modeling Suite MOE

Date Posted: Thursday, September 07, 2006

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Chemical Computing Group (CCG) and BioSolveIT have announced the introduction of a graphical interface to BioSolveIT's docking program FlexX™ within CCG's life science modeling software MOE™.

Both companies collaborated closely to create an intuitive interface that allows users to optimally benefit from the synergy between the two packages.

MOE's strengths on the preparation and analysis side for ligands and proteins plus its variety of intermolecular interaction energy computations and informatics applications can be used directly before and after FlexX docking calculations.

Both companies believe that multiple computational techniques and strategies will be required to address what is known in the community as the "scoring problem" - the prediction of binding affinity from docked structures.

By integrating MOE and FlexX, a unique environment is created for exploring possible methodologies for solving this problem.

In addition, the interface in MOE is designed to allow access to FlexX's essential parameters but leaves the experienced user with full control over the broad range of configuration options that FlexX offers.

Also FlexX add-on modules such as the Pharm extension to exploit a priori know-how about protein specifics will be supported, the companies declared.

BioSolveIT's CEO, Dr. Christian Lemmen, is particularly pleased with this collaboration.

"Not only was development possible in record time due to the modular architecture of both systems, but also the first prototype already revealed the wealth of synergies between CCG's fantastic piece of software and our FlexX engine. Certainly, new ideas keep emerging all the time," Dr. Lemmen comments.

Dr. Lemmen adds, "But I am certain that we have achieved our major goal which was to broaden the scope of application of both suites for the user's benefit!"

MOE's broad functionality is further augmented by direct access to the FlexX, originally authored by Professor Matthias Rarey.

Paul Labute, CCG's CEO, said, "Our customers will benefit greatly from the integration of FlexX and MOE."

"A key strength of MOE is its flexibility in allowing users to maximize their use of computational drug discovery software."

"With the integration of FlexX, users will be able to far better exploit this outstanding technology, with MOE bringing important data preparation and results analysis capabilities."

He went on to say that, "I am also pleased to see that both CCG and BioSolveIT share the same commitment to high quality and standards, in both the engineering and scientific domains."

"It certainly helped make this collaboration a success and will be an important factor in future collaborations."

The interface will be presented to the general public at this year's Fall National Meeting of the American Chemical Society in San Francisco from September 10-14th.

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