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).

Abstract

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
http://www.myexperiment.org/packs/183.html. It is also available for download as standalone java package
from http://sourceforge.net/projects/np-likeness/ under Academic Free License (AFL).
Contact: kalai@ebi.ac.uk, steinbeck@ebi.ac.uk
Useful links: http://www.taverna.org.uk/
http://cdk-taverna-2.ts-concepts.de/wiki/

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
URI:	https://oak.novartis.com/id/eprint/6143