NaPLeS: a natural products likeness scorer-web application and database.

Tytuł:: NaPLeS: a natural products likeness scorer-web application and database.
Autorzy:: Sorokina M; University Friedrich-Schiller, Lessingstrasse 8, 07743, Jena, Germany. .
Steinbeck C; University Friedrich-Schiller, Lessingstrasse 8, 07743, Jena, Germany.
Źródło:: Journal of cheminformatics [J Cheminform] 2019 Aug 09; Vol. 11 (1), pp. 55. Date of Electronic Publication: 2019 Aug 09.
Typ publikacji:: Journal Article
Język:: English
Imprint Name(s):: Publication: [London, United Kingdom] : BioMed Central
Original Publication: [London] : Chemistry Central Ltd. in association with BioMed Central, 2009-
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Contributed Indexing:: Keywords: Database; Docker container; Natural products; Web application
Entry Date(s):: Date Created: 20190811 Latest Revision: 20200930
Update Code:: 20240104
PubMed Central ID:: PMC6688286
DOI:: 10.1186/s13321-019-0378-z
PMID:: 31399811
: Czasopismo naukowe

Pełny tekst

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.

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