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Figure 5 | Journal of Cheminformatics

Figure 5

From: New developments on the cheminformatics open workflow environment CDK-Taverna

Figure 5

NP-likeness scoring workflow: This workflow take inputs of atom signatures file generated from the user defined natural products library ( NP file ) as well as synthetics ( SM file ) and compound libraries ( Query file ) and score the compound libraries ( Query file ) for NP-likeness. The higher the score the more is the NP-likeness of a molecule. The Query fragments scorer worker generates score for each compound in the Query file tagged with the corresponding UUID of the compound. Pairs of compound's UUID and score are written out to a text file (Score file) which can also be passed to the Plot Distribution As PDF worker to see the distribution of the score density of the complete query dataset. The Query fragments scorer worker also regenerates structure for every atom signature and tags it with its corresponding fragment score and UUID of the compound to which it belong to. These fragment structures with scores are written out to a SDF file (Fragments SDF), as they are helpful in identifying fragments with high NP-likeness. This workflow can be freely downloaded at http://www.myexperiment.org/workflows/2121.html.

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