Bioactivity descriptors for uncharacterized chemical compounds

Small molecules bioactivity descriptors are enriched representations of compounds, reaching beyond chemical structures and capturing their known biological properties. Here the authors present a collection of deep neural networks able to infer bioactivity signatures for any compound of interest, eve...

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Autores principales:	Martino Bertoni, Miquel Duran-Frigola, Pau Badia-i-Mompel, Eduardo Pauls, Modesto Orozco-Ruiz, Oriol Guitart-Pla, Víctor Alcalde, Víctor M. Diaz, Antoni Berenguer-Llergo, Isabelle Brun-Heath, Núria Villegas, Antonio García de Herreros, Patrick Aloy
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/ea240240f3214f9098521acfd799be30
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spelling	oai:doaj.org-article:ea240240f3214f9098521acfd799be302021-12-02T17:44:52ZBioactivity descriptors for uncharacterized chemical compounds10.1038/s41467-021-24150-42041-1723https://doaj.org/article/ea240240f3214f9098521acfd799be302021-06-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-24150-4https://doaj.org/toc/2041-1723Small molecules bioactivity descriptors are enriched representations of compounds, reaching beyond chemical structures and capturing their known biological properties. Here the authors present a collection of deep neural networks able to infer bioactivity signatures for any compound of interest, even when little or no experimental information is available for them.Martino BertoniMiquel Duran-FrigolaPau Badia-i-MompelEduardo PaulsModesto Orozco-RuizOriol Guitart-PlaVíctor AlcaldeVíctor M. DiazAntoni Berenguer-LlergoIsabelle Brun-HeathNúria VillegasAntonio García de HerrerosPatrick AloyNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Martino Bertoni Miquel Duran-Frigola Pau Badia-i-Mompel Eduardo Pauls Modesto Orozco-Ruiz Oriol Guitart-Pla Víctor Alcalde Víctor M. Diaz Antoni Berenguer-Llergo Isabelle Brun-Heath Núria Villegas Antonio García de Herreros Patrick Aloy Bioactivity descriptors for uncharacterized chemical compounds
description	Small molecules bioactivity descriptors are enriched representations of compounds, reaching beyond chemical structures and capturing their known biological properties. Here the authors present a collection of deep neural networks able to infer bioactivity signatures for any compound of interest, even when little or no experimental information is available for them.
format	article
author	Martino Bertoni Miquel Duran-Frigola Pau Badia-i-Mompel Eduardo Pauls Modesto Orozco-Ruiz Oriol Guitart-Pla Víctor Alcalde Víctor M. Diaz Antoni Berenguer-Llergo Isabelle Brun-Heath Núria Villegas Antonio García de Herreros Patrick Aloy
author_facet	Martino Bertoni Miquel Duran-Frigola Pau Badia-i-Mompel Eduardo Pauls Modesto Orozco-Ruiz Oriol Guitart-Pla Víctor Alcalde Víctor M. Diaz Antoni Berenguer-Llergo Isabelle Brun-Heath Núria Villegas Antonio García de Herreros Patrick Aloy
author_sort	Martino Bertoni
title	Bioactivity descriptors for uncharacterized chemical compounds
title_short	Bioactivity descriptors for uncharacterized chemical compounds
title_full	Bioactivity descriptors for uncharacterized chemical compounds
title_fullStr	Bioactivity descriptors for uncharacterized chemical compounds
title_full_unstemmed	Bioactivity descriptors for uncharacterized chemical compounds
title_sort	bioactivity descriptors for uncharacterized chemical compounds
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/ea240240f3214f9098521acfd799be30
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Bioactivity descriptors for uncharacterized chemical compounds

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