Mercurial > repos > bgruening > natural_product_likeness
changeset 14:08e8e01c6fcb
ChemicalToolBoX update.
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Fri, 19 Jul 2013 16:29:05 +0200 |
| parents | 3901bf4244f2 |
| children | 63f87ebdeb8e |
| files | force_pre-commit_hook_temp_file natural_product_likeness_calculator.xml |
| diffstat | 1 files changed, 12 insertions(+), 16 deletions(-) [+] |
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--- a/natural_product_likeness_calculator.xml Sat Jun 22 14:08:38 2013 +0200 +++ b/natural_product_likeness_calculator.xml Fri Jul 19 16:29:05 2013 +0200 @@ -34,31 +34,27 @@ .. class:: infomark -**INFO:** The more positive the score, the higher is the NP-likeness and vice versa. +**What this tool does** + +The `Natural-Product-Likeness Scorer`_ calculates the Natural Product(NP)-likeness of a molecule, i.e. the similarity of the molecule to the structure space covered by known natural products. The more positive the score, the higher is the NP-likeness and vice versa. + +.. _Natural-Product-Likeness Scorer: http://sourceforge.net/projects/np-likeness/ .. image:: $PATH_TO_IMAGES/score_distribution.png -**What it is** - -The `Natural-Product-Likeness Scorer`_ is an open-source, open-data re-implementation of -Peter Ertls previous work [2] and calculates a natural product-likeness score. - -.. _Natural-Product-Likeness Scorer: http://sourceforge.net/projects/np-likeness/ - ----- - +.. class:: infomark + **Cite** -[1] KV Jayaseelan, C Steinbeck, P Moreno, A Truszkowski, P Ertl, Natural product-likeness score revisited: -an open-source, open-data implementation, BMC Bioinformatics 2012, 13:106 -http://www.biomedcentral.com/1471-2105/13/106/abstract +| KV Jayaseelan, C Steinbeck, P Moreno, A Truszkowski, P Ertl - `Natural product-likeness score revisited: an open-source, open-data implementation`_ +| +| P Ertl, S Roggo, and A Schuffenhauer - `Natural product-likeness score and its application for prioritization of compound libraries`_ -[2] P Ertl, S Roggo, and A Schuffenhauer, Natural product-likeness score and its application for prioritization -of compound libraries., J. Chem. Inf. Model, 2008 vol. 48 (1) pp. 68-74 - -http://www.ncbi.nlm.nih.gov/pubmed/18034468 +.. _`Natural product-likeness score revisited: an open-source, open-data implementation`: http://www.biomedcentral.com/1471-2105/13/106/abstract +.. _`Natural product-likeness score and its application for prioritization of compound libraries`: http://www.ncbi.nlm.nih.gov/pubmed/18034468 </help> </tool>