NaPLeS: a natural products likeness scorer—web application and database

• Main Authors: Maria Sorokina, Christoph Steinbeck
• Format: Article
• Language: English
• Published: BMC 2019-08-01
• Series: Journal of Cheminformatics
• Subjects: Natural products; Web application; Database; Docker container
• Online Access: http://link.springer.com/article/10.1186/s13321-019-0378-z

Abstract Natural products (NPs), often also referred to as secondary metabolites, are small molecules synthesised by living organisms. Natural products are of interest due to their bioactivity and in this context as starting points for the development of drugs and other bioactive synthetic products. In order to select compounds from virtual libraries, Ertl et al. developed a natural product likeness score which was later published as an open data, open source implementation. Here we present NaPLeS, an easily portable, containerised, open source web application based on open data to compute natural product likeness scores for chemical libraries.