title: Natural product-likeness score revisited: an open-source, open-data implementation.
abstract: BACKGROUND
  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 of us. 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.
  
  
  RESULTS
  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 executable standalone java package from http://sourceforge.net/projects/np-likeness/under Academic Free License.
  
  
  CONCLUSIONS
  Our open-source, open-data Natural-Product-Likeness scoring system can be used as a filter for metabolites in Computer Assisted Structure Elucidation or to select natural-product-like molecules from molecular libraries for the use as leads in drug discovery.
authors.affiliation: Chemoinformatics and Metabolism, European Bioinformatics Institute (EBI), UK. kalai@ebi.ac.uk
authors.forename: Kalai Vanii
authors.initials: KV
authors.lastname: Jayaseelan
authors.forename: Pablo
authors.initials: P
authors.lastname: Moreno
authors.forename: Andreas
authors.initials: A
authors.lastname: Truszkowski
authors.forename: Peter
authors.initials: P
authors.lastname: Ertl
authors.forename: Christoph
authors.initials: C
authors.lastname: Steinbeck
mesh_terms: D001688:Biological Products / Q000737:chemistry*; D020650:Combinatorial Chemistry Techniques; D019295:Computational Biology / Q000379:methods; D015195:Drug Design; D054852:Small Molecule Libraries / Q000737:chemistry*; D012984:Software
chemical_list: D001688:Biological Products; D054852:Small Molecule Libraries