Certainly you can still also use FlexX 4 on the command line. Also, please get in touch with us about putting FlexX 4 in the cloud. Thanks to the careful engineering this is now an option too! Several years ago, docking software has been benchmarked up and down [2]. Only one thing became absolutely certain, the performance entirely depends on the target.

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While the two software programs constitute independent executables, the integration will appear seamless to end users: 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 carefully designed to allow easy 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. Christian Lemmen, is particularly pleased with this collaboration.

Certainly, new ideas keep emerging all the time", Dr. Lemmen comments, "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 long-standing industry standard FlexX, originally authored by Professor Matthias Rarey, which is known for its high accuracy and speed. 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. It certainly helped make this collaboration a success and will be an important factor in future collaborations.

The new interface will be presented to the general public for the first time at this year's Fall National Meeting of the American Chemical Society in San Francisco from September th. CCG's product is the Molecular Operating Environment MOE , a comprehensive system that combines visualization, simulation and methodology development in one software package. MOE's integrated suite of powerful and intuitive chemistry software include tools for HTS, Structure-based Design, Molecular Modeling, Protein and Homology Modeling as well as an embedded programming language the Scientific Vector Language for the rapid prototyping of scientific methods.

MOE runs on a range of computer hardware so it is accessible to experts and occasional users. BioSolveIT, the developer of FlexX, is a globally operating cheminformatics and bioinformatics software company. BioSolveIT provides superior custom software solutions for structure-based design, flexible molecular alignment, database searching, library design, and analysis.

Its breakthrough computational technologies help to innovate pharmaceutical research -- transforming ideas into success stories. Both companies collaborated closely to create an intuitive interface that allows users to optimally benefit from the synergy between the two packages. Log In Sign Up.


Software for molecular docking: a review

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Evaluation of the FLEXX Incremental Construction Algorithm for Protein-Ligand Docking

Molecular docking methodology explores the behavior of small molecules in the binding site of a target protein. As more protein structures are determined experimentally using X-ray crystallography or nuclear magnetic resonance NMR spectroscopy, molecular docking is increasingly used as a tool in drug discovery. Docking against homology-modeled targets also becomes possible for proteins whose structures are not known. With the docking strategies, the druggability of the compounds and their specificity against a particular target can be calculated for further lead optimization processes. Molecular docking programs perform a search algorithm in which the conformation of the ligand is evaluated recursively until the convergence to the minimum energy is reached.

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