NDLI: A benchmark for automated peak picking of protein NMR spectra

Content Provider	IEEE Xplore Digital Library
Author	Klukowski, P. Gonczarek, A. Walczak, M.J.
Copyright Year	2015
Description	Author affiliation: Inst. of Mol. Biol. & Biophys., ETH Zurich, Zurich, Switzerland (Walczak, M.J.) \|\| Dept. of Comput. Sci., Wroclaw Univ. of Technol., Wroclaw, Poland (Klukowski, P.; Gonczarek, A.)
Abstract	In drug discovery field, one of the major used techniques is Nuclear Magnetic Resonance spectroscopy (NMR). To date, most of the steps in NMR analysis have been automated. The remaining step, peak picking, is still performed manually, what is extremely time-consuming and constitutes limiting factor in NMR-based drug discovery. Peak picking is a process of recognition of 2D/3D patterns in NMR image. To help automation of peak picking we have prepared a considerable benchmark, which enables testing various approaches. We also propose a baseline framework based on object detection scheme, which is well studied in the field of computer vision, and addresses automation of peak picking. Finally, we present the results of empirical studies, where a few different methods were compared, and show that peak pickers based on our framework significantly outperform the remaining methods for complex spectra and behave comparably for average ones.
Starting Page	1
Ending Page	8
File Size	3342835
Page Count	8
File Format	PDF
e-ISBN	9781479969265
DOI	10.1109/CIBCB.2015.7300303
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2015-08-12
Publisher Place	Canada
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Nuclear magnetic resonance Proteins Shape Training Three-dimensional displays Chemicals Automation
Content Type	Text
Resource Type	Article

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