The scaffold-based and the reaction-based approaches to virtual library creation, analyzed here using ≈1.5 million amide and sulfonamide products, generate distinct ensembles when …
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 …
The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding.
A chemical library is a key element in the early stages of pharmaceutical research.
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 …
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.
Inhibiting receptor tyrosine kinases is commonly achieved by two main strategies targeting either the intracellular kinase domain by low molecular weight compounds or the …
SUMMARY: The 3D structure of transmembrane helices plays a key role in the function of membrane proteins.
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.