Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source

The validation of the performance of a neural network based 13C NMR prediction algorithm using a test set available from an open source publicly available database, NMRShiftDB, is described. The validation was performed using a version of the database containing ca. 214 000 chemical shifts as well a...

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Veröffentlicht in:	Journal of chemical information and modeling 2008-03, Vol.48 (3), p.550-555
Hauptverfasser:	Blinov, K. A, Smurnyy, Y. D, Elyashberg, M. E, Churanova, T. S, Kvasha, M, Steinbeck, C, Lefebvre, B. A, Williams, A. J
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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