What it does

This tool determines the maximum SuCOS score of ligands, presumed to be potential follow on compounds, compared to a set of clustered reference compounds, presumed to be fragment screening hits. Each ligand to be scored is compared to all of the reference compounds with the highest score being recorded, along with the cluster it came from and the index of the molecule within that cluster.

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

Input

The clustered reference compounds are likely to have been generated using the "Cluster ligands using SuCOS" tool and will comprise a SDF format file for each cluster. The ligands to be scored are supplied in a SDF file.

Optional filtering of the output is possible, for instance to retain only records with SuCOS scores greater that a certain value. Use the optional 'Filter field' and 'Filter value' parameters. The 'Filter field' would typically be one of the properties listed below.

Output

The same SD file as the input ligands with the following properties added:

• Max_SuCOS_Score - the best (maximum) SuCOS score
• Max_SuCOS_FeatureMap_Score - the corresponding FeatureMap score
• Max_SuCOS_Protrude_Score - the corresponding Protrude score
• Max_SuCOS_Cluster - the file name of the cluster that contained the max score
• Max_SuCOS_Index - the index of the cluster that contained the max score (first record is index 1)
• Cum_SuCOS_Score - the cumulative SuCOS score for all overlays (the sum of the individual scores)
• Cum_SuCOS_FeatureMap_Score - the corresponding FeatureMap score
• Cum_SuCOS_Protrude_Score - the corresponding Protrude score