BioSolveIT SeeSAR 6.1
Author: art_links on 12-10-2017, 14:11, Views: 67
File Size: 29.36 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:
We implemented sophisticated graphics to visualize atom-based affinity contributions; that allow for a rough estimate of the ?S / ?H -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.
Multiple protein alignment
Since version 5.6 it has been possible to load and work with multiple proteins. So far this feature could only be utilized with pre-aligned structures. Now you can do the 3D alignment in SeeSAR itself. The alignment is based on and optimized according to the superposition of related active sites. Therefore, once you have selected a binding site, just one click is all that is needed to superpose all related binding sites at once. Note that the superposition is limited to highly homologous proteins (>90% sequence identity).
We have implemented a new function that greatly improves the interaction between the two software packages. Using the option in the molecule table toolbar, you may now transfer all (or the subset of favorite) molecules directly to StarDrop, which is launched automatically. This interface is supported in StarDrop starting with the recently released StarDrop version 6.4 and StarDrop now analogously supports launching and submitting data to SeeSAR. So it is in fact possible to transfer data back and forth and exploiting maximum synergy to make the best of both worlds. Note that this feature may require a few adjustments in your SeeSAR settings to become fully functional.
Shortcut to copy protein ligands
Usually among the first tasks after loading proteins is to copy the related protein ligands to the molecules table for further processing (docking, editing, re-scaffolding, etc.). Especially with multiple proteins this turned out to be a quite cumbersome procedure. Therefore we have implemented a shortcut function in the toolbar of the proteins tab to copy all protein ligands at once to the molecules table. Note that this function will copy all ligands irrespective of their position in relation to the common binding site that is used in the context of the molecules table. So some of the copied ligands may lie well outside the common binding site.
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