Determining molecular properties with differential mobility spectrometry and machine learning

The fast and accurate determination of molecular properties is particularly crucial in drug discovery. Here, the authors employ supervised machine learning to treat differential mobility spectrometry – mass spectrometry data for ten classes of drug candidates and predict several condensed-phase prop...

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Autores principales: Stephen W. C. Walker, Ahdia Anwar, Jarrod M. Psutka, Jeff Crouse, Chang Liu, J. C. Yves Le Blanc, Justin Montgomery, Gilles H. Goetz, John S. Janiszewski, J. Larry Campbell, W. Scott Hopkins
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2018
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Acceso en línea:https://doaj.org/article/e5545143641641f8afbe1987126bcf2f
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