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Natural product-likeness score revisited: an open-source, open-data implementation

Ertl, Peter, Steinbeck, Christoph, Jayaseelan, Kalai Vanii, Moreno, Pablo and Truszkowski, Andreas (2012) Natural product-likeness score revisited: an open-source, open-data implementation. BMC Bioinformatics, 13 (106).


Summary: Natural product-likeness of a molecule, i.e. similarity of this molecule to the structure space covered
by natural products, is a useful criterion in screening compound libraries and in designing new lead compounds.
A closed source implementation of a natural product-likeness score, that finds its application in virtual screening,
library design and compound selection, has been previously reported by one us (PE). In this note, we report an
open-source and open-data re-implementation of this scoring system, illustrate its efficiency in ranking small
molecules for natural product likeness and discuss its potential applications.
Availability: The Natural-Product-Likeness scoring system is implemented as Taverna 2.2 workflows, and is
available under Creative Commons Attribution-Share Alike 3.0 Unported License at It is also available for download as standalone java package
from under Academic Free License (AFL).
Useful links:

Item Type: Article
Additional Information: This is an open source implementation of methodology already approved and published as: Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries Peter Ertl, Silvio Roggo, and Ansgar Schuffenhauer Journal of Chemical Information and Modeling, 48, 68-74 (2008)
Keywords: cheminformatics
Date Deposited: 13 Oct 2015 13:14
Last Modified: 13 Oct 2015 13:14


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