On the Difficulty to Rescore Hits from Ultralarge Docking Screens.
Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that …
Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that …
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 …
Accurate prediction of binding affinities from protein-ligand atomic coordinates remains a major challenge in early stages of drug discovery.
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.
Chemogenomics is an emerging interdisciplinary field aiming at identifying all possible ligands of all possible targets.