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Natural product-likeness score revisited: an open-source, open-data implementation.
Kalai Vanii Jayaseelan1, Pablo Moreno, Andreas Truszkowski
1Chemoinformatics and Metabolism, European Bioinformatics Institute (EBI), UK. kalai@ebi.ac.uk
We developed an open-source natural product-likeness scoring system to identify potential drug leads. This tool aids in screening compound libraries and designing new molecules with natural product characteristics.
Area of Science:
- Computational chemistry
- Drug discovery
- cheminformatics
Background:
- Natural product-likeness is crucial for screening compound libraries and designing novel lead compounds.
- A previous closed-source implementation of a natural product-likeness score was reported.
- This score is applicable in virtual screening, library design, and compound selection.
Purpose of the Study:
- To report an open-source and open-data re-implementation of a natural product-likeness scoring system.
- To illustrate the efficiency of this scoring system in ranking small molecules for natural product likeness.
- To discuss potential applications of the open-source scoring system.
Main Methods:
- Re-implementation of a natural product-likeness scoring system.
- Development of open-source and open-data resources.
- Utilizing Taverna 2.2 workflows and standalone Java packages for implementation.
Main Results:
- An open-source and open-data Natural-Product-Likeness scoring system has been implemented.
- The system is available as Taverna 2.2 workflows and a standalone Java package.
- The efficiency of the system in ranking small molecules for natural product likeness is demonstrated.
Conclusions:
- The open-source system can filter metabolites in Computer Assisted Structure Elucidation.
- It facilitates the selection of natural-product-like molecules from libraries for drug discovery lead generation.
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