Exploring protein hotspots by optimized fragment pharmacophores

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
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Science
Q
Acceso en línea:https://doaj.org/article/95bb508cd6554e5ea43dd584b6c41ad1
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Sumario: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.

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