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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
