Portable FieldAlign 2.1.0 | 10 Mb
FieldAlign enables you to view and compare molecules from the protein's perspective. Using FieldAlign you
* Gain new insights into activity
* Improve decision making through understanding of Structure Activity Relationships
* Perfect the design of new molecules
* Increase diversity of synthetic targets
* Reduce time with dead end compounds
* Gain new insights into activity
* Improve decision making through understanding of Structure Activity Relationships
* Perfect the design of new molecules
* Increase diversity of synthetic targets
* Reduce time with dead end compounds
Core capabilities include
* Force alignments to match a specific field point using "Field Constraints"
* Use preset calculation settings or define your own
* Use a protein active site as an excluded volume around your reference molecule.
* Copy and paste from molecules ChemDraw/ISISDraw
* Import your own conformation populations or populate them on the fly using the built in XedeX
* View results side by side or overlaid
* Interrogate the full field around ligands by using MEP surfaces
* Full log of each calculation step available for each molecule
* Control the shape weighting in the scoring function - use pure fields, pure shape or a mixture
* Align up to 500 molecules in a single project
* Force alignments to match a specific field point using "Field Constraints"
* Use preset calculation settings or define your own
* Use a protein active site as an excluded volume around your reference molecule.
* Copy and paste from molecules ChemDraw/ISISDraw
* Import your own conformation populations or populate them on the fly using the built in XedeX
* View results side by side or overlaid
* Interrogate the full field around ligands by using MEP surfaces
* Full log of each calculation step available for each molecule
* Control the shape weighting in the scoring function - use pure fields, pure shape or a mixture
* Align up to 500 molecules in a single project
The portable app does not require installation. Make as many copies as you need. Carry it in a flash drive and use on any computer, even without administrator access. No change of any setting on the host computer. No more conflicts with other applications. No more 'hijacking' of file types.
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