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13321_2018_299_MOESM2_ESM.sdf (181.27 kB)

MOESM2 of “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

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posted on 2018-08-30, 05:00 authored by Andrew McEachran, Kamel Mansouri, Chris Grulke, Emma Schymanski, Christoph Ruttkies, Antony Williams
Additional file 2. QSAR-Ready exclusion list.

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EU FP7 SOLUTIONS

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    Journal of Cheminformatics

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    High-resolution mass spectrometry (HRMS)Structure identificationStructure curationDatabase searching

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