Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm

Natural products represent a prominent source of pharmaceutically and industrially important agents. Calculating the chemical similarity of two molecules is a central task in cheminformatics, with applications at multiple stages of the drug discovery pipeline. Quantifying the similarity of natural p...

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Udgivet i:J Cheminform
Main Authors: Skinnider, Michael A., Dejong, Chris A., Franczak, Brian C., McNicholas, Paul D., Magarvey, Nathan A.
Format: Artigo
Sprog:Inglês
Udgivet: Springer International Publishing 2017
Fag:
Research Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5559407/
https://ncbi.nlm.nih.gov/pubmed/29086195
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-017-0234-y
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