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t0ffik

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التسجيل
13/11/09
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153
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62
#1
Portable FieldAlign 2.1.0





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

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



كود:
Portable_FieldAlign_2.1.0.rar
Size: 9,930 KB  (10,168,159 bytes)
http://www.4shared.com/file/160236215/40072873/Portable_FieldAlign_210.html

password to rar: damasgate
 

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