Chemoinformatics and Metabolism, European Bioinformatics Institute (EBI), UK.
BMC Bioinformatics. 2012 May 20;13:106. doi: 10.1186/1471-2105-13-106.
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.
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/np-likeness/under Academic Free License.
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.
分子的天然产物类似性，即该分子与天然产物覆盖的结构空间的相似性，是筛选化合物库和设计新先导化合物的有用标准。我们中的一位先前曾报道过一种用于虚拟筛选、库设计和化合物选择的天然产物类似性评分的闭源实现。在本注释中，我们报告了该评分系统的开源和公开数据重新实现，说明了它在对小分子进行天然产物类似性排序方面的效率，并讨论了其潜在应用。
天然产物类似性评分系统实现为 Taverna 2.2 工作流，并可在 Creative Commons Attribution-Share Alike 3.0 Unported License 下在 http://www.myexperiment.org/packs/183.html 获得。它也可从 http://sourceforge.net/projects/np-likeness/ 以可执行的独立 Java 包的形式，根据 Academic Free License 下载。
我们的开源、公开数据天然产物类似性评分系统可用于计算机辅助结构解析中的代谢物筛选，或从分子库中选择天然产物样分子，用作药物发现的先导物。
