NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules

NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules

Natural products (NPs) remain the most prolific resource for the development of small-molecule drugs. Here we report a new machine learning approach that allows the identification of natural products with high accuracy. The method also generates similarity maps, which highlight atoms that contribute...

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Bibliographic Details
Main Authors: Ya Chen, Conrad Stork, Steffen Hirte, Johannes Kirchmair
Format: Article
Language:English
Published: MDPI AG 2019-01-01
Series:Biomolecules
Subjects:
natural products
natural product-likeness
machine learning
random forest
classification
similarity maps
visualization
molecular fingerprints
web service
Online Access:https://www.mdpi.com/2218-273X/9/2/43

Internet

https://www.mdpi.com/2218-273X/9/2/43

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