SEA

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