SEA: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
Line 2: | Line 2: | ||
[http://sea.docking.org sea.docking.org] | [http://sea.docking.org sea.docking.org] | ||
[[ | [[Install SEA]] | ||
[[Basic Tutorial]] | [[Basic Tutorial]] |
Revision as of 20:09, 14 September 2012
SEA, the similarity ensemble approach. sea.docking.org
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