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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]
Copyright of Journal of Fluorine Chemistry is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 49826940
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: <superscript>19</superscript>F NMR chemical shift prediction with fluorine fingerprint descriptor
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  Data: <searchLink fieldCode="AR" term="%22Vulpetti%2C+Anna%22">Vulpetti, Anna</searchLink><i> anna.vulpetti@novartis.com</i><br /><searchLink fieldCode="AR" term="%22Landrum%2C+Gregory%22">Landrum, Gregory</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Rüdisser%2C+Simon%22">Rüdisser, Simon</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Erbel%2C+Paulus%22">Erbel, Paulus</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Dalvit%2C+Claudio%22">Dalvit, Claudio</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Fluorine+Chemistry%22">Journal of Fluorine Chemistry</searchLink>. May2010, Vol. 131 Issue 5, p570-577. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Fluorine%22">Fluorine</searchLink><br /><searchLink fieldCode="DE" term="%22Nuclear+magnetic+resonance+spectroscopy%22">Nuclear magnetic resonance spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Algorithms%22">Algorithms</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+structure%22">Chemical structure</searchLink><br /><searchLink fieldCode="DE" term="%22Drug+development%22">Drug development</searchLink><br /><searchLink fieldCode="DE" term="%22Comparative+studies%22">Comparative studies</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Fluorine Chemistry is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jfluchem.2009.12.024
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      – Code: eng
        Text: English
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        PageCount: 8
        StartPage: 570
    Subjects:
      – SubjectFull: Fluorine
        Type: general
      – SubjectFull: Nuclear magnetic resonance spectroscopy
        Type: general
      – SubjectFull: Algorithms
        Type: general
      – SubjectFull: Chemical structure
        Type: general
      – SubjectFull: Drug development
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      – SubjectFull: Comparative studies
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      – TitleFull: 19F NMR chemical shift prediction with fluorine fingerprint descriptor
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            NameFull: Vulpetti, Anna
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            NameFull: Rüdisser, Simon
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            NameFull: Erbel, Paulus
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            NameFull: Dalvit, Claudio
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              M: 05
              Text: May2010
              Type: published
              Y: 2010
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