SeeSAR

what it does

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.

what others say

  • We pulled Glide solutions from rank 9 to the top!
  • [It] confirmed the QSAR we had previously seen!
  • All these crystals correctly computed!
  • After the playful afternoon session ..., we evaded a tox issue!
  • The sequence of our tighter binding fragments was correctly computed!
  • SeeSAR allowed us to understand a specific halogen substitution pattern crucial for robust activity in our functional assays. – Sander Nabuurs, LeadPharma, The Netherlands.

5 reasons to buy

  1. Any software provider will say their tool is soooo easy to use. We went a step further, SeeSAR is actually fun to use! Forget "learning curve", no need for "documentation", simply explore – you will like it.
  2. SeeSAR brings the chemist in touch with 3D, structure-activity relation and structure-based design. This is like a shortcut to success. The synergy of possibility (chemistry idea) and likelihood (predicted affinity) is the ideal breeding ground for breakthrough innovations.
  3. SeeSAR helps reduce project costs
    1. by guiding the user step by step to improved designs
    2. by providing instantaneous results
    3. through simplified report generation.
  4. SeeSAR uncovers flaws in a structure. Should it fail to predict properly, you will see why. So rather than black box magics, stop wasting resources but learn how to fix the problem at its roots.
  5. SeeSAR is Made in Germany, so it is super-robust, has a very fine finish, is footed on a sound scientific basis – simply a piece of art.

myths debunked

SeeSAR is a scoring function. Scoring functions don't work anyway...
SeeSAR is a modeling software. Modeling software is complicated...
SeeSAR is a software package. I need to ask our IT to install it for me...
SeeSAR is quite new, it can't have proven to work in practice...
That all sounds pretty convincing. It must be outrageously expensive...

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