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Natural product likeness scorer
Reference:
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries
Peter Ertl,* Silvio Roggo, and Ansgar Schuffenhauer
Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland
http://peter-ertl.com/reprints/Ertl-JCIM-48-68-2008.pdf
The natural product likeness scorer implemented by Peter Ertl was originally devised to screen large compound libraries for natural product likeness in drug designing studies. His work is re-implemented using open source and open data to validate natural product likeness of theoretical metabolite structures in computer assisted structure elucidation.
The entire implementation is made as easy to use work-flows using CDK_Taverna2 an open source plug-in for Taverna-2.2 which is an open source work-flow management system. The NPLikenessScorer 1.0.jar is a standalone Java ARchive offering the functionality similar to the taverna workflows developed for the scoring purpose. It takes input of molecules and outputs their natural product likeness scores. Higher the score more is the natural product likeness.
Taverna:
http://www.taverna.org.uk
CDK-Taverna plugin for Taverna:
http://www.ts-concepts.de/cdk-taverna2/plugin/
The workflows are available at MyExperiment.org
http://www.myexperiment.org/packs/183.html