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...

Wrong! It is true that SeeSAR is based on a scoring function called HYDE. However, HYDE sets itself apart in that it is based on physico-chemical principles. Utilizing a patent-protected formula it actually calculates affinities, rather than predicting values based on a trained schema. We readily admit that HYDE provides only an approximation, as the "real" quantum-chemical basis is far too complex to be handled in reasonable time-frames, however, HYDE captures the essence of binding and provides 'plausible' energy estimates that the user can reason about and use directly to design better compounds.

SeeSAR is a modeling software. Modeling software is complicated...

Wrong! The SeeSAR interface is likely to be the simplest interface to a modeling package out there. You've probably mastered Excel – SeeSAR is much simpler. Open any PDB of interest and take a look for yourself. The key-principle behind the SeeSAR UI is to guide you. There aren't options a-e coupled with variants 1, 2, and 3 depending on the situation, but usually only one straight line from A to B – you will see it. Did you ever wonder how they managed to design the iPad to require just one button? We've understood and we put this principle to work for you.

SeeSAR is a software package. I need to ask our IT to install it for me...

Wrong! Any computer user has an area where he/she can save stuff (downloads, documents, pictures, ...) You can tell SeeSAR to install itself right there and that's it. You don't even need a license to get started, the first 7 days are covered. Thereafter you get a license file by email, drag&drop – done. If you don't get it done during your next coffee break, tell us and you get a free license. It really is super simple – promise!

SeeSAR is quite new, it can't have proven to work in practice...

Wrong! It is indeed a quite recent development, but SeeSAR was developed over the course of one decade(!) in a collaborative project between Bayer, the University of Hamburg and BioSolveIT. So, we've taken time to perfect it and its roots are in the pharmaceutical world. During development many collaborators used prototypes and we do have quite a track record of citations in the literature already (see science page). Since its market launch, it has been extremely well received among those who evaluated it so far (cp. our list of user statements above).

that all sounds pretty convincing. It must be outrageously expensive...

Nope! There are different pricing models to give everybody who is interested in using SeeSAR access to it at a very affordable price. We offer short-term single, node-locked licenses that can be bought in our web-shop with a credit card at a price tag well below your signing limit. We do of course handle as well longer-term, multiple-site, multiple-license scenarios on an individual basis. Simply request a quote.

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