Pack: Natural product likeness filter

Created: 2011-05-13 19:35:39      Last updated: 2011-08-29 14:25:47
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Title: Natural product likeness filter


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<meta>Reference: </meta>

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. 

 

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  • Internal item

    Workflow: Generate Atom Signatures of molecules given SDF as input (Kalai)

    Added by Kalai ... more than 1 year ago (2011-05-13 19:36:54)

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  • Internal item

    Workflow: Plotting distribution of natural product likeness scores (Kalai)

    Added by Kalai ... more than 1 year ago (2011-05-13 19:36:32)

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  • Internal item

    Workflow: Scoring small molecules for metabolite likeness/ Natural product likeness (Kalai)

    Added by Kalai ... more than 1 year ago (2011-05-13 19:36:42)

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