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TurkGraphicStore » Applications » BioSolveIT SeeSAR 5.5 Bilingual
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dlet_artblock_22_01.gif Applications : BioSolveIT SeeSAR 5.5 Bilingual dlet_artblock_22_03.gif
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http://s2.1pic.org/files/2017/02/07/050039c85748da31ab8c.jpg
Windows Software | BioSolveIT SeeSAR 5.5 Bilingual | 26.7 MB

SeeSAR is a software tool for interactive, visual compound prioritization as well as compound evolution. Structure-based design work ideally supports a multi-parameter optimization to maximize the likelihood of success, rather than affinity alone. Having the relevant parameters at hand in combination with real-time visual computer assistance in 3D is one of the strengths of SeeSAR.
Stimulating exploration with SeeSAR, we have embarked on persuing a new cheminformatics compute paradigm of "Propose & Validate" with these first four themes accomplished so far:

1. affinities:
We implemented sophisticated graphics to visualize atom-based affinity contributions; that allow for a rough estimate of the ΔS / ΔH -split of the Free Energy. (This is an ongoing co-development between BAYER, the University of Hamburg and BioSolveIT.)
2. phys-chem properties:
Relevant parameters are computed on-the-fly or imported to be taken into consideration throughout the design process.
3. torsional 'heat':
Torsional statistics analyses (developed between Hoffmann-LaRoche and the University of Hamburg); is readily available via intuitive color-coding.
4. 'explorable space':
A tight fit is the prerequisite for both, affinity and specificity. Therefore, as guidance for the user, efficient computation combined with refined graphics provides on-the-fly visualization of gaps in the binding interface and positions where a tighter fit is likely to be gained.

Whats New in version 5.5:
Shinier and speedier overall!
Besides a load of novel features (cf. below) behind the scenes, SeeSAR has been given quite a bit of a boost! You will notice a speedier start, faster response times and - most noticeable of all - real time scrolling even if you have loaded thousands of molecules in your table. Note that several of the new features require an update of the underlying databases and therefore necessitate the re-calculation of Hyde scores from older SeeSAR project files!

2D browsing featuring in-view molecule properties
To further enhance the 2D browsing, we have added an illustration of the molecules' key properties in the form of a radar Description. A thumbnail of the Description is embedded in each of the 2D molecule pictures, providing a quick overview. it enlarges upon mouse-over and provides access to the configuration dialog. Add or remove property-axes, optionally fine-tune the scales and set 'desired' value ranges. A hit or miss of the latter is indicated by green or red dots on the corners of the color-coded characteristic shape of the molecule on the Description (the greener the better).

Detecting novel/unoccupied binding sites
Now SeeSAR can search your protein for unoccupied pockets based on the world-renown DoGSite-Algorithm. You may then select these to become the binding site, within which to generate poses and calculate binding affinities for your molecules. The new binding site definition feature lets you either use a selected molecule from the table (based on a 6.5Å shell around it, as before) or will detect and visualize empty pockets for you to select instead.

Multiple reference molecules
The reference molecule in SeeSAR always stays in view even when you select other entries from the molecule tables. Now, however, you are able to set - and keep in view - as many reference molecules as you like. Either set them individually - in the selected molecule menu (as before) - or mark several as favorites and set them all as references at once, via the new menu button below the table.

Multiple core replacements with just one click
With the new multiple solutions button for ReCore in the molecule editor, brainstorming new scaffold ideas became yet easier. You can now generate 10 new alternative core replacements at once. The new molecules are saved directly to the table so that you can immediately see their estimated binding affinity and view all structures in 2D at a glance.
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full download BioSolveIT SeeSAR 5.5 Bilingual. free BioSolveIT SeeSAR 5.5 Bilingual hosted on rapidgator uploaded uploadable nitroflare littlebyte turbobit shareflare fileserve.

 
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