Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways.
G protein-coupled receptors (GPCRs) constitute a functionally diverse protein family and are targets for a broad spectrum of pharmaceuticals.
G protein-coupled receptors (GPCRs) constitute a functionally diverse protein family and are targets for a broad spectrum of pharmaceuticals.
We herewith applied a priori a generic hit identification method (POEM) for difficult targets of known three-dimensional structure, relying on the simple knowledge of …
With the exponential increase in publicly available protein structures, the comparison of protein binding sites naturally emerged as a scientific topic to explain observations or …
Rationalizing the identification of hidden similarities across the repertoire of druggable protein cavities remains a major hurdle to a true proteome-wide structure-based …
Hundreds of fast scoring functions have been developed over the last 20 years to predict binding free energies from three-dimensional structures of protein-ligand complexes.
Identifying local similarities in binding sites from distant proteins is a major hurdle to rational drug design.
Discovering the very first ligands of pharmacologically important targets in a fast and cost-efficient manner is an important issue in drug discovery.
Protein-protein interfaces represent challenging but very promising targets to discover novel drugs with exquisite specificity profiles.
Oligopeptides that interact with oxoanions were developed by rational design methods.
Starting from the NMR structure of the binary complex between the N-terminal domain of the unphosphorylated enzyme I (EIN) of the phosphoenolpyruvate:sugar phosphotransferase (PTS) …