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

Ya Chen, Conrad Stork, Steffen Hirte, Johannes Kirchmair

Publications: Contribution to journalArticlePeer Reviewed

Original languageEnglish
Article number43
Number of pages17
JournalBiomolecules
Volume9
Issue number2
DOIs
Publication statusPublished - 24 Jan 2019
Externally publishedYes

Austrian Fields of Science 2012

  • 106005 Bioinformatics
  • 301207 Pharmaceutical chemistry

Keywords

  • Biological Products/chemistry
  • Machine Learning
  • Molecular Structure
  • Small Molecule Libraries/chemistry
  • similarity maps
  • visualization
  • random forest
  • classification
  • machine learning
  • web service
  • DISCOVERY
  • PREDICTION
  • DISTRIBUTIONS
  • natural products
  • DATABASE
  • natural product-likeness
  • DRUGS
  • RELEVANT CHEMICAL SPACE
  • molecular fingerprints
  • Natural product-likeness
  • Visualization
  • Web service
  • Random forest
  • Molecular fingerprints
  • Classification
  • Natural products
  • Machine learning
  • Similarity maps

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