Galaxy | Tool Preview

Score docked poses using SuCOS (version 2020.03.4+galaxy1)
Input in SDF format.
Input in SDF or MOL format.
Whether to handle the distance as Tanimoto.

What it does

This tool determines the shape and feature overlap of docked ligand poses compared to a reference molecule, usually a known ligand. The RDKit FeatureMap functionality is used to do the scoring.

The original SuCOS code is on GitHub under a MIT license. The SuCOS work is described here.


Molecules such as an SD file dataset from the history.


The same SD file with a "SuCOS_Score" property added. A score of 1.0 infers a perfect overlap, a score of 0.0 no overlap. A rule of thumb is that poses with a score greater than 0.5 can be be considered "useful".