Scoring small molecules for metabolite likeness/ Natural product likeness

Created: 2011-05-13 17:22:28      Last updated: 2012-03-18 16:41:39

 Prerequisite:  

- CDK -Taverna Plugin 0.5.1

<meta>http://www.ts-concepts.de/cdk-taverna2/plugin/</meta>

- To run this workflow the atom_signatures file of Natural product(NP), Synthetic Molecules(SM) and query structures are needed

- This could be generated from GenerateAtomSignatures.t2flow

<meta>http://www.myexperiment.org/workflows/2120/download?version=1</meta>

 

Description of input ports :

NP_file: needs precomputed Atom_signatures of desired Natural product structural data

SM_file: needs precomputed Atom_signatures of desired Synthetic molecule structural data

Query_file:  needs precomputed Atom_signatures of desired query compound structural data

Note:

While passing file as input for all the above ports it could be passed as list of many files or single file. Since, it loads signatures into memory high heap-space is required.

Score_file: File name to write out the computed natural product likeness scores of query structural data

Fragments_SDF: File name to write out SDF file that has fragments corresponding to scores. Here every atom_signature generated for a molecule is converted into structure and the score generated by the particular fragment is stored as its property. In this way using visualizer we could see the fragments corresponding to score.

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