Calculates Natural Product(NP)-likeness of a molecule, i.e. the similarity of the molecule to the structure space covered by known natural products. NP-likeness is a useful criterion to screen compound libraries and to design new lead compounds.

Maven dependancy:

<dependency>
<groupId>uk.ac.ebi.cheminformatics</groupId>
<artifactId>NP-Likeness</artifactId>
<version>2.1</version>
</dependency>

Required repository:

<repositories>
<repository>
<id>ebi-repo</id>
<name>EBI maven repository</name>
<url>http://www.ebi.ac.uk/~maven/m2repo</url>
<snapshots>
<enabled>false</enabled>
</snapshots>
</repository>
</repositories>

Latest version of the project is available here in our GIT repo https://github.com/CS76/NP-Likeness

Features

  • Check for redundant structures in the dataset
  • Standardisation of molecules (Removing counter ions and metals)
  • Remove linear and ring sugars
  • Generate atom signatures
  • Calculate natural product likeness of a given molecule based on available open data of natural products
  • SDF and SMILES for I/O
  • Use your own in-house training set to calculate scores

Project Activity

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Categories

Libraries

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Additional Project Details

Programming Language

Java

Registered

2011-10-03