کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1315113 976004 2010 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
19F NMR chemical shift prediction with fluorine fingerprint descriptor
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
19F NMR chemical shift prediction with fluorine fingerprint descriptor
چکیده انگلیسی

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.

The paper presents a novel strategy for the 19F chemical shift prediction. The approach is based on a new fluorine fingerprint descriptor and KNN algorithm applied on a training set of known chemical shifts measured for different fluorine local chemical environments. Possible applications in combination with 19F NMR-based screening are discussed.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Fluorine Chemistry - Volume 131, Issue 5, May 2010, Pages 570–577
نویسندگان
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