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[[Category: | [[Category:Cheminformatics]] | ||
Latest revision as of 05:05, 14 February 2014
Tool1 aka SEAvis
Question
What compounds contribute most to the SEA score between any two targets?
Approach
We have a tool (contact John for details).
- Specify first target
- Specify second target
- default is atype=0 (Binding, 10uM or better)
- click GO
Run can take a while. We are working on this. It may take 5 or 10 mins, particularly if you are comparing two targets with 3000+ ligands each. If the number of ligands is small (< 100) then it just takes seconds.
This feature is also available as a python script on the Toronto cluster.