natural product likeness calculator

We have hosted the application natural product likeness calculator in order to run this application in our online workstations with Wine or directly.

Quick description about natural product likeness calculator:

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

Programming Language: Java.

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