Natural product-likeness score revisited: an open-source, open-data implementation
<p>Abstract</p> <p>Background</p> <p>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 i...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2012-05-01
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| Series: | BMC Bioinformatics |
| Online Access: | http://www.biomedcentral.com/1471-2105/13/106 |
| _version_ | 1818064896530579456 |
|---|---|
| author | Jayaseelan Kalai Vanii Moreno Pablo Truszkowski Andreas Ertl Peter Steinbeck Christoph |
| author_facet | Jayaseelan Kalai Vanii Moreno Pablo Truszkowski Andreas Ertl Peter Steinbeck Christoph |
| author_sort | Jayaseelan Kalai Vanii |
| collection | DOAJ |
| description | <p>Abstract</p> <p>Background</p> <p>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.</p> <p>Results</p> <p>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 <url>http://www.myexperiment.org/packs/183.html</url>. It is also available for download as executable standalone java package from <url>http://sourceforge.net/projects/np-likeness/</url>under Academic Free License.</p> <p>Conclusions</p> <p>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.</p> |
| first_indexed | 2024-12-10T14:43:17Z |
| format | Article |
| id | doaj.art-2e31c60f4dfd4c3589b2d6b7a55f8c20 |
| institution | Directory Open Access Journal |
| issn | 1471-2105 |
| language | English |
| last_indexed | 2024-12-10T14:43:17Z |
| publishDate | 2012-05-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Bioinformatics |
| spelling | doaj.art-2e31c60f4dfd4c3589b2d6b7a55f8c202022-12-22T01:44:38ZengBMCBMC Bioinformatics1471-21052012-05-0113110610.1186/1471-2105-13-106Natural product-likeness score revisited: an open-source, open-data implementationJayaseelan Kalai VaniiMoreno PabloTruszkowski AndreasErtl PeterSteinbeck Christoph<p>Abstract</p> <p>Background</p> <p>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.</p> <p>Results</p> <p>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 <url>http://www.myexperiment.org/packs/183.html</url>. It is also available for download as executable standalone java package from <url>http://sourceforge.net/projects/np-likeness/</url>under Academic Free License.</p> <p>Conclusions</p> <p>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.</p>http://www.biomedcentral.com/1471-2105/13/106 |
| spellingShingle | Jayaseelan Kalai Vanii Moreno Pablo Truszkowski Andreas Ertl Peter Steinbeck Christoph Natural product-likeness score revisited: an open-source, open-data implementation BMC Bioinformatics |
| title | Natural product-likeness score revisited: an open-source, open-data implementation |
| title_full | Natural product-likeness score revisited: an open-source, open-data implementation |
| title_fullStr | Natural product-likeness score revisited: an open-source, open-data implementation |
| title_full_unstemmed | Natural product-likeness score revisited: an open-source, open-data implementation |
| title_short | Natural product-likeness score revisited: an open-source, open-data implementation |
| title_sort | natural product likeness score revisited an open source open data implementation |
| url | http://www.biomedcentral.com/1471-2105/13/106 |
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