The benzene moiety is the most prevalent ring system in marketed drugs, underscoring its
historic popularity in drug design either as a pharmacophore or as a scaffold that projects …

The aim of docking is to accurately predict the structure of a ligand within the constraints of a
receptor binding site and to correctly estimate the strength of binding. We discuss, in detail …

Metal ions bound to macromolecules play an integral role in many cellular processes. They
can directly participate in catalytic mechanisms or be essential for the structural integrity of …

Filamins (FLN) are large dimeric proteins that cross-link actin and work as important
scaffolds in human cells. FLNs consist of an N-terminal actin-binding domain followed by 24 …

Metals have vital roles in both the mechanism and architecture of biological
macromolecules. Yet structures of metal-containing macromolecules in which metals are …

The number of macromolecular structures deposited in the Protein Data Bank now
approaches 100 000, with the vast majority of them determined by crystallographic methods …

The low reproducibility of published experimental results in many scientific disciplines has
recently garnered negative attention in scientific journals and the general media. Public …

Introduction: Macromolecular X-ray crystallography has been the primary methodology for
determining the three-dimensional structures of proteins, nucleic acids and viruses …

Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …

The anti-hyperglycaemic drug metformin has important anticancer properties as shown by
the direct inhibition of cancer cells proliferation. Tumor cells avidly use glucose as a source …