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19F NMR chemical shift prediction with fluorine fingerprint descriptor

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Title: 19F NMR chemical shift prediction with fluorine fingerprint descriptor
Authors: Vulpetti, Anna anna.vulpetti@novartis.com, Landrum, Gregory1, Rüdisser, Simon1, Erbel, Paulus1, Dalvit, Claudio1
Source: Journal of Fluorine Chemistry. May2010, Vol. 131 Issue 5, p570-577. 8p.
Subjects: Fluorine, Nuclear magnetic resonance spectroscopy, Algorithms, Chemical structure, Drug development, Comparative studies
Abstract: Abstract: 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 shifts 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-based assessment of the reliability of the prediction. Possible applications of this approach in combination with 19F NMR-based screening in drug-discovery projects are discussed. [Copyright &y& Elsevier]
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Database: Engineering Source
Description
Abstract:Abstract: 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 shifts 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-based assessment of the reliability of the prediction. Possible applications of this approach in combination with 19F NMR-based screening in drug-discovery projects are discussed. [Copyright &y& Elsevier]
ISSN:00221139
DOI:10.1016/j.jfluchem.2009.12.024