NitroFlare BioSolveIT SeeSAR 3.3

Discussion in 'Applications' started by kocogi, Sep 9, 2015.

  1. kocogi

    kocogi Active Member

    May 29, 2012
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    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. 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.

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