Protein flexibility poses a major challenge to docking of potential ligands in that the binding
site can adopt different shapes. Docking algorithms usually keep the protein rigid and only …

Rational drug design is essential for new drugs to emerge, especially when the structure of a
target protein or catalytic enzyme is known experimentally. To that purpose, high-throughput …

Aspergillus fumigatus is a saprophytic, cosmopolitan fungus that attacks patients with a
weak immune system. A rational solution against fungal infection aims to manipulate fungal …

The Discovery of a drug with pharmaceutical actions goes through several stages, such as
Hit to Lead and Lead Optimization. Hit to Lead comprises the phase in which small …

B-RAF protein kinase is a promising target to treat malignant melanoma. The kinase activity
of B-RAF is regulated by a “DFG-flip” conformational transition between functional DFG-in …

When excessively activated, C1 is insufficiently regulated, which results in tissue damage.
Such tissue damage causes the complement system to become further activated to remove …

Matrix metalloproteinases are zinc‐containing enzymes capable of degrading all
components of the extracellular matrix. Owing to their role in human disease, matrix …

Part of early stage drug discovery involves determining how molecules may bind to the
target protein. Through understanding where and how molecules bind, chemists can begin …

Target selective drugs, such as dopamine receptor (DR) subtype selective ligands, are
developed for enhanced therapeutics and reduced side effects. In silico methods have been …

Experimental protein structures provide spatial information at the atomic level. A further
dimension, time, is supplemented by molecular dynamics. Since the pioneering work on the …