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Mind the Gap—Deciphering GPCR Pharmacology Using 3D Pharmacophores and Artificial Intelligence

G protein-coupled receptors (GPCRs) are amongst the most pharmaceutically relevant and well-studied protein targets, yet unanswered questions in the field leave significant gaps in our understanding of their nuanced structure and function. Three-dimensional pharmacophore models are powerful computat...

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Principais autores: Theresa Noonan, Katrin Denzinger, Valerij Talagayev, Yu Chen, Kristina Puls, Clemens Alexander Wolf, Sijie Liu, Trung Ngoc Nguyen, Gerhard Wolber
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI AG 2022-10-01
coleção:Pharmaceuticals
Assuntos:
ligand-based pharmacophores
structure-based pharmacophores
virtual screening
drug design
machine learning
molecular dynamics
Acesso em linha:https://www.mdpi.com/1424-8247/15/11/1304
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