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10-09-2015, 09:55

BioSolveIT SeeSAR 3.3

Category: Software / Software PC

BioSolveIT SeeSAR 3.3

BioSolveIT SeeSAR 3.3 | 12 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. haveing the relevant parameters at h& 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 & 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 & the University of Hamburg); is readily available via intuitive color-coding.
4. 'explorable space':
A tight fit is the prerequisite for both, affinity & specificity. Therefore, as guidance for the user, efficient computation combined with refined graphics provides on-the-fly visualization of gaps in the binding interface & positions where a tighter fit is likely to be gained.

Home Page - http://www.biosolveit.de/SeeSAR/
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