Exploring and cataloguing the substrate space of prenyltransferases: automatic generation of SMARTS
- Jakub Gunera1Email author and
- Peter Kolb1
https://doi.org/10.1186/1758-2946-6-S1-P22
© Gunera and Kolb; licensee BioMed Central Ltd. 2014
Published: 11 March 2014
Keywords
Structure-activity relationship (SAR) is one of the foundational principles of biomolecular activity and states that similar molecules have similar biological activity. This work is focused on the utilization of enzymatic reactions in order to augment ligands with small apolar substituents. These modified molecules will then be employed for establishing the SAR of a ligand series.
Prenyltransferase reaction exemplified by prenylation of brevianamide F by FtmPT1.
Process of generation of SMARTS substructure strings based on substrate-to-product atom mappings.
Authors’ Affiliations
References
- Li SM: Natural Product Reports. 2010, 27: 57-78. 10.1039/b909987p.View ArticleGoogle Scholar
Copyright
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