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

作者：Jayaseelan Kalai Vanii^*; Moreno Pablo; Truszkowski Andreas; Ertl Peter; Steinbeck Christoph

来源：BMC Bioinformatics, 2012, 13(1): 106.

DOI：10.1186/1471-2105-13-106

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/nplikeness/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.

• 出版日期2012-5-20