One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data.
G protein-coupled receptors are involved in many biological processes, relaying the extracellular signal inside the cell.
G protein-coupled receptors are involved in many biological processes, relaying the extracellular signal inside the cell.
Screening of fragment libraries is a valuable approach to the drug discovery process.
SUMMARY: The 3D structure of transmembrane helices plays a key role in the function of membrane proteins.
The chemokine receptor CCR5 is a key player in HIV-1 infection.
NAD, a key co-enzyme required for cell metabolism, is synthesized via two pathways in most organisms.
Currently, there is no established technique that allows the function of a compound produced by nature to be predicted by looking at its 2-dimensional chemical structure.
Over the past decade, the ever-growing structural information on G-protein coupled receptors (GPCRs) has revealed the three-dimensional (3D) characteristics of a receptor structure …
Docking is commonly used in drug discovery to predict how ligand binds to protein target.
Ligand docking at a protein site can be improved by prioritizing poses by similarity to validated binding modes found in the crystal structures of ligand/protein complexes.
Aiming at a deep understanding of fragment binding to ligandable targets, we performed a large scale analysis of the Protein Data Bank.