BioSolveIT SeeSAR 4.2
BioSolveIT SeeSAR 4.2 | 25 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. Buy a premium to download file with fast speed thanks Rapidgator.net http://rapidgator.net/file/361f3bf6d...R.4.2.rar.html alfafile.net http://alfafile.net/file/iEHE/nn4a0.BSIT.SSAR.4.2.rar