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BioSolveIT SeeSAR 4.0的图片1

BioSolveIT SeeSAR 4.0 | 20 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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发布日期: 2015-11-23