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- Title
Natural product-likeness score revisited: an open-source, open-data implementation.
- Authors
Jayaseelan, Kalai Vanii; Moreno, Pablo; Truszkowski, Andreas; Ertl, Peter; Steinbeck, Christoph
- Abstract
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.
- Publication
BMC bioinformatics, 2012, Vol 13, p106
- ISSN
1471-2105
- Publication type
Journal Article
- DOI
10.1186/1471-2105-13-106