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...

Descripción completa

Guardado en:

Detalles Bibliográficos
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
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/e5545143641641f8afbe1987126bcf2f
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:e5545143641641f8afbe1987126bcf2f
record_format	dspace
spelling	oai:doaj.org-article:e5545143641641f8afbe1987126bcf2f2021-12-02T16:49:18ZDetermining molecular properties with differential mobility spectrometry and machine learning10.1038/s41467-018-07616-w2041-1723https://doaj.org/article/e5545143641641f8afbe1987126bcf2f2018-11-01T00:00:00Zhttps://doi.org/10.1038/s41467-018-07616-whttps://doaj.org/toc/2041-1723The 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 properties.Stephen W. C. WalkerAhdia AnwarJarrod M. PsutkaJeff CrouseChang LiuJ. C. Yves Le BlancJustin MontgomeryGilles H. GoetzJohn S. JaniszewskiJ. Larry CampbellW. Scott HopkinsNature PortfolioarticleScienceQENNature Communications, Vol 9, Iss 1, Pp 1-7 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q 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 Determining molecular properties with differential mobility spectrometry and machine learning
description	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 properties.
format	article
author	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
author_facet	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
author_sort	Stephen W. C. Walker
title	Determining molecular properties with differential mobility spectrometry and machine learning
title_short	Determining molecular properties with differential mobility spectrometry and machine learning
title_full	Determining molecular properties with differential mobility spectrometry and machine learning
title_fullStr	Determining molecular properties with differential mobility spectrometry and machine learning
title_full_unstemmed	Determining molecular properties with differential mobility spectrometry and machine learning
title_sort	determining molecular properties with differential mobility spectrometry and machine learning
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/e5545143641641f8afbe1987126bcf2f
work_keys_str_mv	AT stephenwcwalker determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning AT ahdiaanwar determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning AT jarrodmpsutka determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning AT jeffcrouse determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning AT changliu determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning AT jcyvesleblanc determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning AT justinmontgomery determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning AT gilleshgoetz determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning AT johnsjaniszewski determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning AT jlarrycampbell determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning AT wscotthopkins determiningmolecularpropertieswithdifferentialmobilityspectrometryandmachinelearning
_version_	1718383369284222976

Determining molecular properties with differential mobility spectrometry and machine learning

Ejemplares similares