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

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....

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Bibliographic Details
Main Authors: Maria Sorokina, Christoph Steinbeck
Format: Article
Language:English
Published: BMC 2019-08-01
Series:Journal of Cheminformatics
Subjects:
Online Access:http://link.springer.com/article/10.1186/s13321-019-0378-z
Description
Summary: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.
ISSN:1758-2946