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Fluorine Local Environment: From Screening to Drug Design

Vulpetti, Anna and Dalvit, Claudio (2011) Fluorine Local Environment: From Screening to Drug Design. Drug Discovery Today, 17 (15-16). pp. 890-897. ISSN 1359-6446


Fluorine is widely used in the lead optimization phase of drug discovery projects. More recently, fluorine NMR-based spectroscopy has emerged as a versatile, reliable and efficient tool for performing binding and biochemical assays. Different libraries of fluorinated compounds, designed by maximizing the chemical space around the fluorine atom, can be screened for identifying fluorophilic hotspots on the desired macromolecular target. A statistical analysis of the fluorine NMR chemical shift, which is a marker of the fluorine local environment, and of the X-Ray structures of fluorinated molecules has resulted in the development of the “rule of shielding”. This method could become a useful tool for lead optimization and for designing novel chemical scaffolds that recognize protein distinct structural motifs.

Item Type: Article
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Keywords: Fluorine, NMR-based screening, fragment based drug design, library design, lead optimization, fluorine-protein interactions, 19F NMR chemical shift
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Date Deposited: 13 Oct 2015 13:14
Last Modified: 13 Oct 2015 13:14


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