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[[Basic Tutorial]]
[[Basic Tutorial]]
[[chembl processing protocol]]


== How to generate a model to run SEA ==
== How to generate a model to run SEA ==

Revision as of 21:05, 14 September 2012

SEA, the similarity ensemble approach. sea.docking.org

Install SEA

Basic Tutorial

chembl processing protocol


How to generate a model to run SEA

We need the files: reference.smi ; reference.set ; reference.fp

First we need to generate the background Z-score distribution:

[prompt]$ sea-background reference.set.gz

This generated the file model.out

Then we need to fit data the data from this background model and build a fit parameter file:

[prompt]$ sea-fit model.out

This generates the file model.out.distfit, containing the values for the best fit of the background distribution to a normal and an extreme value distribution. From this distribution, we need to select the optimal cutoff and then use it to get the fit file.

[prompt]$ sea-fit -c cutoff model.out