Three-dimensional descriptors are often used to search for new biologically active compounds, in both ligand- and structure-based approaches, capturing the spatial orientation of molecules. They frequently constitute an input for machine learning-based predictions of compound activity or quantitative structure–activity relationship modeling; however, the distribution of their values and the accuracy of depicting compound orientations might have an impact on the power of the obtained predictive models. In this study, we analyzed the distribution of three-dimensional descriptors calculated for docking poses of active and inactive compounds for all aminergic G protein-coupled receptors with available crystal structures, focusing on the variati...
G protein-coupled receptors (GPCRs) regulate a wide range of physiological functions and hold great ...
A prospective, large library virtual screen against an activated β2-adrenergic receptor (β2AR) struc...
G protein-coupled receptors (GPCRs) constitute the largest family of membrane proteins in the human ...
Three-dimensional descriptors are often used to search for new biologically active compounds, in bot...
The spectacular advances in G-protein-coupled receptor (GPCR) structure determination have opened up...
G protein-coupled receptors (GPCRs) are intensely studied as drug targets and for their role in sign...
G protein-coupled receptors (GPCRs) are intensely studied as drug targets and for their role in sign...
G protein-coupled receptors (GPCRs) are intensely studied as drug targets and for their role in sign...
The growing availability of novel structures for several G protein-coupled receptors (GPCRs) has pro...
The crystallized ligands in the Protein Data Bank (PDB) can be treated as the inverse shapes of the ...
The crystallized ligands in the Protein Data Bank (PDB) can be treated as the inverse shapes of the ...
Author summary Three-dimensional structures of proteins combined with computational methods have bec...
Author summary Three-dimensional structures of proteins combined with computational methods have bec...
The primary goal of rational drug discovery is the identification of selective ligands which act on ...
G protein-coupled receptors (GPCRs) regulate a wide range of physiological functions and hold great ...
G protein-coupled receptors (GPCRs) regulate a wide range of physiological functions and hold great ...
A prospective, large library virtual screen against an activated β2-adrenergic receptor (β2AR) struc...
G protein-coupled receptors (GPCRs) constitute the largest family of membrane proteins in the human ...
Three-dimensional descriptors are often used to search for new biologically active compounds, in bot...
The spectacular advances in G-protein-coupled receptor (GPCR) structure determination have opened up...
G protein-coupled receptors (GPCRs) are intensely studied as drug targets and for their role in sign...
G protein-coupled receptors (GPCRs) are intensely studied as drug targets and for their role in sign...
G protein-coupled receptors (GPCRs) are intensely studied as drug targets and for their role in sign...
The growing availability of novel structures for several G protein-coupled receptors (GPCRs) has pro...
The crystallized ligands in the Protein Data Bank (PDB) can be treated as the inverse shapes of the ...
The crystallized ligands in the Protein Data Bank (PDB) can be treated as the inverse shapes of the ...
Author summary Three-dimensional structures of proteins combined with computational methods have bec...
Author summary Three-dimensional structures of proteins combined with computational methods have bec...
The primary goal of rational drug discovery is the identification of selective ligands which act on ...
G protein-coupled receptors (GPCRs) regulate a wide range of physiological functions and hold great ...
G protein-coupled receptors (GPCRs) regulate a wide range of physiological functions and hold great ...
A prospective, large library virtual screen against an activated β2-adrenergic receptor (β2AR) struc...
G protein-coupled receptors (GPCRs) constitute the largest family of membrane proteins in the human ...