{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,22]],"date-time":"2026-03-22T05:28:22Z","timestamp":1774157302571,"version":"3.50.1"},"reference-count":19,"publisher":"Springer Science and Business Media LLC","issue":"1","content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["BMC Bioinformatics"],"published-print":{"date-parts":[[2012,12]]},"abstract":"<jats:title>Abstract<\/jats:title>\n          <jats:sec>\n            <jats:title>Background<\/jats:title>\n            <jats: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.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Results<\/jats:title>\n            <jats: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<jats:ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"http:\/\/www.myexperiment.org\/packs\/183.html\" ext-link-type=\"uri\">http:\/\/www.myexperiment.org\/packs\/183.html<\/jats:ext-link>. It is also available for download as executable standalone java package from<jats:ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"http:\/\/sourceforge.net\/projects\/np-likeness\/\" ext-link-type=\"uri\">http:\/\/sourceforge.net\/projects\/np-likeness\/<\/jats:ext-link>under Academic Free License.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Conclusions<\/jats:title>\n            <jats: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.<\/jats:p>\n          <\/jats:sec>","DOI":"10.1186\/1471-2105-13-106","type":"journal-article","created":{"date-parts":[[2012,5,20]],"date-time":"2012-05-20T15:54:48Z","timestamp":1337529288000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":76,"title":["Natural product-likeness score revisited: an open-source, open-data implementation"],"prefix":"10.1186","volume":"13","author":[{"given":"Kalai","family":"Vanii Jayaseelan","sequence":"first","affiliation":[]},{"given":"Pablo","family":"Moreno","sequence":"additional","affiliation":[]},{"given":"Andreas","family":"Truszkowski","sequence":"additional","affiliation":[]},{"given":"Peter","family":"Ertl","sequence":"additional","affiliation":[]},{"given":"Christoph","family":"Steinbeck","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2012,5,20]]},"reference":[{"issue":"1","key":"5321_CR1","doi-asserted-by":"publisher","first-page":"68","DOI":"10.1021\/ci700286x","volume":"48","author":"P Ertl","year":"2008","unstructured":"Ertl P, Roggo S, Schuffenhauer A: Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries. 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