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19F NMR Chemical Shift Prediction with Fluorine Fingerprint Descriptor

Vulpetti, Anna, Landrum, Gregory, Ruedisser, Simon, Erbel, Paulus and Dalvit, Claudio (2010) 19F NMR Chemical Shift Prediction with Fluorine Fingerprint Descriptor. Journal of Fluorine Chemistry, 131 (5). pp. 570-577.


A novel strategy for 19F chemical shift prediction is described. The approach is based on a new fluorine fingerprint descriptor and a distance-weighted k-nearest neighbors algorithm applied on a training set of known chemical shift measured for different fluorine local chemical environments. It is simple, fast, accurate and interpretable, as it allows the user to compare the predicted chemical shift with the experimental chemical shifts of the neighbor structures, analyse the variability in their chemical shifts, and based on that have a knowledge-base assessment of the reliability of the prediction. Possible applications of this approach in combination with 19F NMR-based screening in drug-discovery projects will be discussed.

Item Type: Article
Keywords: Fluorine, Chemical Shift, NMR Screening, Fragment
Date Deposited: 13 Oct 2015 13:17
Last Modified: 13 Oct 2015 13:17


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