Exploring protein hotspots by optimized fragment pharmacophores

Fragment-based drug discovery employs screening of small polar compounds typically exhibiting low affinity towards protein targets. Here, the authors combine the use of protein-based binding pharmacophores with the theory of protein hotspots to develop a design protocol for fragment libraries, calle...

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Autores principales:	Dávid Bajusz, Warren S. Wade, Grzegorz Satała, Andrzej J. Bojarski, Janez Ilaš, Jessica Ebner, Florian Grebien, Henrietta Papp, Ferenc Jakab, Alice Douangamath, Daren Fearon, Frank von Delft, Marion Schuller, Ivan Ahel, Amanda Wakefield, Sándor Vajda, János Gerencsér, Péter Pallai, György M. Keserű
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/95bb508cd6554e5ea43dd584b6c41ad1
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

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spelling	oai:doaj.org-article:95bb508cd6554e5ea43dd584b6c41ad12021-12-02T16:53:16ZExploring protein hotspots by optimized fragment pharmacophores10.1038/s41467-021-23443-y2041-1723https://doaj.org/article/95bb508cd6554e5ea43dd584b6c41ad12021-05-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-23443-yhttps://doaj.org/toc/2041-1723Fragment-based drug discovery employs screening of small polar compounds typically exhibiting low affinity towards protein targets. Here, the authors combine the use of protein-based binding pharmacophores with the theory of protein hotspots to develop a design protocol for fragment libraries, called SpotXplorer, and validate their approach on common and emerging drug targets.Dávid BajuszWarren S. WadeGrzegorz SatałaAndrzej J. BojarskiJanez IlašJessica EbnerFlorian GrebienHenrietta PappFerenc JakabAlice DouangamathDaren FearonFrank von DelftMarion SchullerIvan AhelAmanda WakefieldSándor VajdaJános GerencsérPéter PallaiGyörgy M. KeserűNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Dávid Bajusz Warren S. Wade Grzegorz Satała Andrzej J. Bojarski Janez Ilaš Jessica Ebner Florian Grebien Henrietta Papp Ferenc Jakab Alice Douangamath Daren Fearon Frank von Delft Marion Schuller Ivan Ahel Amanda Wakefield Sándor Vajda János Gerencsér Péter Pallai György M. Keserű Exploring protein hotspots by optimized fragment pharmacophores
description	Fragment-based drug discovery employs screening of small polar compounds typically exhibiting low affinity towards protein targets. Here, the authors combine the use of protein-based binding pharmacophores with the theory of protein hotspots to develop a design protocol for fragment libraries, called SpotXplorer, and validate their approach on common and emerging drug targets.
format	article
author	Dávid Bajusz Warren S. Wade Grzegorz Satała Andrzej J. Bojarski Janez Ilaš Jessica Ebner Florian Grebien Henrietta Papp Ferenc Jakab Alice Douangamath Daren Fearon Frank von Delft Marion Schuller Ivan Ahel Amanda Wakefield Sándor Vajda János Gerencsér Péter Pallai György M. Keserű
author_facet	Dávid Bajusz Warren S. Wade Grzegorz Satała Andrzej J. Bojarski Janez Ilaš Jessica Ebner Florian Grebien Henrietta Papp Ferenc Jakab Alice Douangamath Daren Fearon Frank von Delft Marion Schuller Ivan Ahel Amanda Wakefield Sándor Vajda János Gerencsér Péter Pallai György M. Keserű
author_sort	Dávid Bajusz
title	Exploring protein hotspots by optimized fragment pharmacophores
title_short	Exploring protein hotspots by optimized fragment pharmacophores
title_full	Exploring protein hotspots by optimized fragment pharmacophores
title_fullStr	Exploring protein hotspots by optimized fragment pharmacophores
title_full_unstemmed	Exploring protein hotspots by optimized fragment pharmacophores
title_sort	exploring protein hotspots by optimized fragment pharmacophores
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/95bb508cd6554e5ea43dd584b6c41ad1
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Exploring protein hotspots by optimized fragment pharmacophores

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