Fig. 5

Workflow to generate the NC-MFP. The NC-MFP algorithm consists of six steps. Preprocessing step prepares input query compound for NC-MFP calculation. Scaffold matching step is to find related scaffold from query compounds. Fragment list generation step is to generate fragments by remove scaffold from the input query compound. Scaffold-fragment connection point (SFCP) assigning step is to identify the location on the fragment in the scaffold. Fragment identifying step is to find the fragment information of query compound structure from all fragment list. Fingerprint representation step describes the feature of NC-MFP by a bit string