Description
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Reference:
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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 while predicting metabolomes.
This workflows also finds its application in
insilico
drug designing studies to pre screen candidates for natural product likeness - the original application proposed by Dr. Peter Ertl. This pack also incluses standalone Java ARchive that generates NP-likeness scores for individual molecules.