CCR5 exists in a mosaic of distinct membrane-associated functional states, differentially accessed by viral and endogenous ligands. This spatial and signaling compartmentalization …
G protein-coupled receptors (GPCRs) constitute a functionally diverse protein family and are targets for a broad spectrum of pharmaceuticals.
The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding.
AlphaFold and AlphaFold-Multimer have become two essential tools for the modeling of unknown structures of proteins and protein complexes.
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.
Comparative evaluation of virtual screening methods requires a rigorous benchmarking procedure on diverse, realistic, and unbiased data sets.
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.