Identification and Visualization of Natural Product-Likeness

Visualization options (optional)

Contour lines for similarity map Figure quality of similarity map

Provide input molecule(s):


Example: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2 (empagliflozin)

or upload a file with a list of SMILES
or draw your own molecule


NP-Scout is a free web service for the:
  • Identification of natural products in large molecular libraries
  • Quantification of natural product-likeness of small molecules
  • Visualization of atoms and areas in small molecules characteristic of natural products or synthetic molecules (based on similarity maps)

NP-Scout utilizes random forest classifiers trained on data sets consisting of more than 265k natural products and synthetic molecules.

For more information, see the About page.

How to cite

If you are using NP-Scout for your research, please cite all of the following publications:

Chen, Y.; Stork, C.; Hirte, S.; Kirchmair, J. NP-Scout: Machine learning approach for the quantification and visualization of the natural product-likeness of small molecules. Biomolecules 2019.
doi: 10.3390/biom9020043

Stork, C.; Embruch, G.; Šícho, M.; de Bruyn Kops, C.; Chen, Y.; Svozil, D.; Kirchmair, J. NERDD: a web portal providing access to in silico tools for drug discovery. Bioinformatics 2020.